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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:50:42 UTC

Update Date

2021-09-26 22:52:37 UTC

HMDB ID

HMDB0244703

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-[3-(Trifluoromethyl)phenyl]piperazine

Description

1-[3-(Trifluoromethyl)phenyl]piperazine, also known as TFMPP or N-(a,a,a-trifluoro-3-tolyl)piperazine, belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review a small amount of articles have been published on 1-[3-(Trifluoromethyl)phenyl]piperazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-[3-(trifluoromethyl)phenyl]piperazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-[3-(Trifluoromethyl)phenyl]piperazine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0244703
     RDKit          3D
1-[3-(Trifluoromethyl)phenyl]piperazine
 29 30  0  0  0  0  0  0  0  0999 V2000
    3.2966    2.4009   -0.8523 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7309    1.3885   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148    1.0420   -0.2775 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302    1.7733    1.3212 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    0.2555   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017   -0.9637   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624   -1.9550   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292   -1.7365   -0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -0.5032   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -0.2602    0.0950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088    0.7372    1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851    1.5552    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    0.6753    0.0889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -0.7151    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423   -1.0220   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    0.5082    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523   -1.1155   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222   -2.9279   -1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452   -2.5711   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445    1.4129    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    0.2110    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866    2.3750    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    1.9749   -0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2131    1.0148   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064   -1.2558   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422   -1.1193    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -2.0978   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246   -0.5900   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752    1.5081    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  9 16  2  0
 16  5  1  0
 15 10  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
 11 20  1  0
 11 21  1  0
 12 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
 14 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
M  END

  Mrv1533004261506472D          

 16 17  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.9520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244703

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)(F)C1=CC(=CC=C1)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2

> <INCHI_KEY>
KKIMDKMETPPURN-UHFFFAOYSA-N

> <FORMULA>
C11H13F3N2

> <MOLECULAR_WEIGHT>
230.234

> <EXACT_MASS>
230.103082916

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.063039428101455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[3-(trifluoromethyl)phenyl]piperazine

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.423209798

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.871285084381073

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
57.215700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[3-(trifluoromethyl)phenyl]piperazine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0244703
     RDKit          3D
1-[3-(Trifluoromethyl)phenyl]piperazine
 29 30  0  0  0  0  0  0  0  0999 V2000
    3.2966    2.4009   -0.8523 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7309    1.3885   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148    1.0420   -0.2775 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302    1.7733    1.3212 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    0.2555   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017   -0.9637   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624   -1.9550   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292   -1.7365   -0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -0.5032   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -0.2602    0.0950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088    0.7372    1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851    1.5552    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    0.6753    0.0889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -0.7151    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423   -1.0220   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    0.5082    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523   -1.1155   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222   -2.9279   -1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452   -2.5711   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445    1.4129    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    0.2110    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866    2.3750    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    1.9749   -0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2131    1.0148   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064   -1.2558   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422   -1.1193    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -2.0978   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246   -0.5900   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752    1.5081    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  9 16  2  0
 16  5  1  0
 15 10  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
 11 20  1  0
 11 21  1  0
 12 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
 14 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  F   UNK     0       5.335   3.080   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0       4.771   0.976   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0       3.231   3.644   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    3    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0244703
HETATM    1  F1  UNL     1       3.297   2.401  -0.852  1.00  0.00           F  
HETATM    2  C1  UNL     1       3.731   1.388  -0.000  1.00  0.00           C  
HETATM    3  F2  UNL     1       5.015   1.042  -0.278  1.00  0.00           F  
HETATM    4  F3  UNL     1       3.530   1.773   1.321  1.00  0.00           F  
HETATM    5  C2  UNL     1       2.778   0.256  -0.229  1.00  0.00           C  
HETATM    6  C3  UNL     1       3.202  -0.964  -0.686  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.262  -1.955  -0.875  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.929  -1.736  -0.615  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.536  -0.503  -0.157  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.830  -0.260   0.095  1.00  0.00           N  
HETATM   11  C7  UNL     1      -1.309   0.737   1.022  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.385   1.555   0.308  1.00  0.00           C  
HETATM   13  N2  UNL     1      -3.486   0.675   0.089  1.00  0.00           N  
HETATM   14  C9  UNL     1      -3.183  -0.715   0.042  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.842  -1.022  -0.612  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.439   0.508   0.044  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.252  -1.115  -0.882  1.00  0.00           H  
HETATM   18  H2  UNL     1       2.622  -2.928  -1.242  1.00  0.00           H  
HETATM   19  H3  UNL     1       0.245  -2.571  -0.789  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.544   1.413   1.384  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.835   0.211   1.871  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.687   2.375   1.012  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.941   1.975  -0.596  1.00  0.00           H  
HETATM   24  H8  UNL     1      -4.213   1.015  -0.542  1.00  0.00           H  
HETATM   25  H9  UNL     1      -4.006  -1.256  -0.490  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.142  -1.119   1.076  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.685  -2.098  -0.604  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.925  -0.590  -1.639  1.00  0.00           H  
HETATM   29  H13 UNL     1       1.175   1.508   0.402  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    4    5
CONECT    5    6    6   16
CONECT    6    7   17
CONECT    7    8    8   18
CONECT    8    9   19
CONECT    9   10   16   16
CONECT   10   11   15
CONECT   11   12   20   21
CONECT   12   13   22   23
CONECT   13   14   24
CONECT   14   15   25   26
CONECT   15   27   28
CONECT   16   29
END

HMDB0244703
     RDKit          3D
1-[3-(Trifluoromethyl)phenyl]piperazine
 29 30  0  0  0  0  0  0  0  0999 V2000
    3.2966    2.4009   -0.8523 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7309    1.3885   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148    1.0420   -0.2775 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302    1.7733    1.3212 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    0.2555   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017   -0.9637   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624   -1.9550   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292   -1.7365   -0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -0.5032   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -0.2602    0.0950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088    0.7372    1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851    1.5552    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    0.6753    0.0889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -0.7151    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423   -1.0220   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    0.5082    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523   -1.1155   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222   -2.9279   -1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452   -2.5711   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445    1.4129    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    0.2110    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866    2.3750    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    1.9749   -0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2131    1.0148   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064   -1.2558   -0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422   -1.1193    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -2.0978   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246   -0.5900   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752    1.5081    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  9 16  2  0
 16  5  1  0
 15 10  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
 11 20  1  0
 11 21  1  0
 12 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
 14 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(m-Trifluoromethylphenyl)piperazine	ChEBI
3-Trifluoromethylphenylpiperazine	ChEBI
N-(alpha,alpha,alpha-Trifluoro-3-tolyl)piperazine	ChEBI
TFMPP	ChEBI
N-(a,a,a-Trifluoro-3-tolyl)piperazine	Generator
N-(Α,α,α-trifluoro-3-tolyl)piperazine	Generator
1-(3-Trifluoromethylphenyl)piperazine	HMDB

Chemical Formula

C₁₁H₁₃F₃N₂

Average Molecular Weight

230.234

Monoisotopic Molecular Weight

230.103082916

IUPAC Name

1-[3-(trifluoromethyl)phenyl]piperazine

Traditional Name

1-[3-(trifluoromethyl)phenyl]piperazine

CAS Registry Number

Not Available

SMILES

FC(F)(F)C1=CC(=CC=C1)N1CCNCC1

InChI Identifier

InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2

InChI Key

KKIMDKMETPPURN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Phenylpiperazine
N-arylpiperazine
Trifluoromethylbenzene
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Benzenoid
Monocyclic benzene moiety
Tertiary amine
Secondary amine
Secondary aliphatic amine
Azacycle
Alkyl halide
Organopnictogen compound
Alkyl fluoride
Organic nitrogen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Amine
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

N-arylpiperazine (CHEBI:83536 )
(trifluoromethyl)benzenes (CHEBI:83536 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.1	ALOGPS
logP	2.42	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	8.87	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	15.27 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	57.22 m³·mol⁻¹	ChemAxon
Polarizability	21.06 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	149.532	30932474
DeepCCS	[M-H]-	147.137	30932474
DeepCCS	[M-2H]-	180.698	30932474
DeepCCS	[M+Na]+	155.497	30932474
AllCCS	[M+H]+	149.6	32859911
AllCCS	[M+H-H2O]+	145.6	32859911
AllCCS	[M+NH4]+	153.3	32859911
AllCCS	[M+Na]+	154.4	32859911
AllCCS	[M-H]-	149.7	32859911
AllCCS	[M+Na-2H]-	149.7	32859911
AllCCS	[M+HCOO]-	149.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-[3-(Trifluoromethyl)phenyl]piperazine	FC(F)(F)C1=CC(=CC=C1)N1CCNCC1	1936.3	Standard polar	33892256
1-[3-(Trifluoromethyl)phenyl]piperazine	FC(F)(F)C1=CC(=CC=C1)N1CCNCC1	1511.4	Standard non polar	33892256
1-[3-(Trifluoromethyl)phenyl]piperazine	FC(F)(F)C1=CC(=CC=C1)N1CCNCC1	1553.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-[3-(Trifluoromethyl)phenyl]piperazine,1TMS,isomer #1	C[Si](C)(C)N1CCN(C2=CC=CC(C(F)(F)F)=C2)CC1	1663.5	Semi standard non polar	33892256
1-[3-(Trifluoromethyl)phenyl]piperazine,1TMS,isomer #1	C[Si](C)(C)N1CCN(C2=CC=CC(C(F)(F)F)=C2)CC1	1751.7	Standard non polar	33892256
1-[3-(Trifluoromethyl)phenyl]piperazine,1TMS,isomer #1	C[Si](C)(C)N1CCN(C2=CC=CC(C(F)(F)F)=C2)CC1	1995.2	Standard polar	33892256
1-[3-(Trifluoromethyl)phenyl]piperazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN(C2=CC=CC(C(F)(F)F)=C2)CC1	1874.7	Semi standard non polar	33892256
1-[3-(Trifluoromethyl)phenyl]piperazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN(C2=CC=CC(C(F)(F)F)=C2)CC1	1962.7	Standard non polar	33892256
1-[3-(Trifluoromethyl)phenyl]piperazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN(C2=CC=CC(C(F)(F)F)=C2)CC1	2122.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[3-(Trifluoromethyl)phenyl]piperazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dl-3690000000-8b4cbb1b788281813fc5	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[3-(Trifluoromethyl)phenyl]piperazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-[3-(Trifluoromethyl)phenyl]piperazine 75V, Positive-QTOF	splash10-000i-0900000000-bc612f194be57b38fa79	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-[3-(Trifluoromethyl)phenyl]piperazine 90V, Positive-QTOF	splash10-00kr-0900000000-be15206dd1b50f51da3a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-[3-(Trifluoromethyl)phenyl]piperazine 90V, Positive-QTOF	splash10-00kr-0900000000-130f50c28597c243b15d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-[3-(Trifluoromethyl)phenyl]piperazine 45V, Positive-QTOF	splash10-001i-0390000000-dd44a216f3ce8bae782a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-[3-(Trifluoromethyl)phenyl]piperazine 30V, Positive-QTOF	splash10-001i-0090000000-6bfeee5553bfdf9fc46e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-[3-(Trifluoromethyl)phenyl]piperazine 60V, Positive-QTOF	splash10-000i-0930000000-649f4e9ea0cb2b45d6c7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-[3-(Trifluoromethyl)phenyl]piperazine 75V, Positive-QTOF	splash10-000i-0900000000-dd9ccaa015494a275c5c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-[3-(Trifluoromethyl)phenyl]piperazine 35V, Positive-QTOF	splash10-000i-0910000000-c67b47f36ea30ced025a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-[3-(Trifluoromethyl)phenyl]piperazine 35V, Positive-QTOF	splash10-000i-0910000000-55a553bb9d9a146bfa9d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-[3-(Trifluoromethyl)phenyl]piperazine 15V, Positive-QTOF	splash10-001i-0090000000-850ea174c7142ddf7f68	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-[3-(Trifluoromethyl)phenyl]piperazine 30V, Positive-QTOF	splash10-001i-0090000000-5ff606362c24bfcac391	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-[3-(Trifluoromethyl)phenyl]piperazine 60V, Positive-QTOF	splash10-000i-0930000000-897b1b7c6f97ce092fb2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-[3-(Trifluoromethyl)phenyl]piperazine 45V, Positive-QTOF	splash10-001i-0390000000-7dcd3dd787444ae41db5	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[3-(Trifluoromethyl)phenyl]piperazine 10V, Positive-QTOF	splash10-001i-0090000000-d7be5b81ef282ccc0f20	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[3-(Trifluoromethyl)phenyl]piperazine 20V, Positive-QTOF	splash10-001i-0090000000-37bef121d2ba90e0d880	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[3-(Trifluoromethyl)phenyl]piperazine 40V, Positive-QTOF	splash10-014i-2910000000-bc4680b54cdf04d44a17	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[3-(Trifluoromethyl)phenyl]piperazine 10V, Negative-QTOF	splash10-004i-0090000000-de6afedadfed54da74d9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[3-(Trifluoromethyl)phenyl]piperazine 20V, Negative-QTOF	splash10-004i-0090000000-fbda4f530229c724aa21	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[3-(Trifluoromethyl)phenyl]piperazine 40V, Negative-QTOF	splash10-03di-0900000000-907670573bafcb6efe48	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4145

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Trifluoromethylphenylpiperazine

METLIN ID

Not Available

PubChem Compound

4296

PDB ID

Not Available

ChEBI ID

83536

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1-[3-(Trifluoromethyl)phenyl]piperazine (HMDB0244703)

MOL for HMDB0244703 (1-[3-(Trifluoromethyl)phenyl]piperazine)

3D MOL for HMDB0244703 (1-[3-(Trifluoromethyl)phenyl]piperazine)

3D SDF for HMDB0244703 (1-[3-(Trifluoromethyl)phenyl]piperazine)

3D-SDF for HMDB0244703 (1-[3-(Trifluoromethyl)phenyl]piperazine)

PDB for HMDB0244703 (1-[3-(Trifluoromethyl)phenyl]piperazine)

3D PDB for HMDB0244703 (1-[3-(Trifluoromethyl)phenyl]piperazine)

SMILES for HMDB0244703 (1-[3-(Trifluoromethyl)phenyl]piperazine)

INCHI for HMDB0244703 (1-[3-(Trifluoromethyl)phenyl]piperazine)

Structure for HMDB0244703 (1-[3-(Trifluoromethyl)phenyl]piperazine)

3D Structure for HMDB0244703 (1-[3-(Trifluoromethyl)phenyl]piperazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra