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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:01:40 UTC

Update Date

2021-09-26 23:16:26 UTC

HMDB ID

HMDB0259085

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tiflorex

Description

ethyl(1-{3-[(trifluoromethyl)sulfanyl]phenyl}propan-2-yl)amine belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Based on a literature review very few articles have been published on ethyl(1-{3-[(trifluoromethyl)sulfanyl]phenyl}propan-2-yl)amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tiflorex is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tiflorex 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

HMDB0259085
     RDKit          3D
Tiflorex
 33 33  0  0  0  0  0  0  0  0999 V2000
   -4.7182    1.0603    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2048    0.9280    0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -0.4391    0.4157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907   -0.7626    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046   -2.2087   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798    0.0874   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585   -0.2240   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -1.1104   -1.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593   -1.4553   -1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810   -0.9099   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410   -0.0296    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755    0.7222    1.3600 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    2.2808    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6502    1.9885   -0.3463 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760    3.0865    0.3633 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    2.9180    1.7438 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    0.3040    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1098    0.7573    1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0606    2.0584    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1065    0.2856   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286    1.3694    1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607    1.6049   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012   -1.1284    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991   -0.7594    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918   -2.5351   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160   -2.8533    0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -2.2703   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -0.0383   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816    1.1749   -0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594   -1.5795   -2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259   -2.1503   -2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497   -1.1744   -0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710    1.0026    1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 11 17  2  0
 17  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 17 33  1  0
M  END


  Mrv1652309112123012D          

 17 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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908   -1.6500    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
  4  6  1  0  0  0  0
  6  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
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259085

> <DATABASE_NAME>
hmdb

> <SMILES>
CCNC(C)CC1=CC(SC(F)(F)F)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16F3NS/c1-3-16-9(2)7-10-5-4-6-11(8-10)17-12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3

> <INCHI_KEY>
HNONSDNCRNUTCT-UHFFFAOYSA-N

> <FORMULA>
C12H16F3NS

> <MOLECULAR_WEIGHT>
263.32

> <EXACT_MASS>
263.095555182

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.56325330353183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl(1-{3-[(trifluoromethyl)sulfanyl]phenyl}propan-2-yl)amine

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
4.5623650473333335

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.193866204666454

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
66.21390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tiflorex

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0259085
     RDKit          3D
Tiflorex
 33 33  0  0  0  0  0  0  0  0999 V2000
   -4.7182    1.0603    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2048    0.9280    0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -0.4391    0.4157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907   -0.7626    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046   -2.2087   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798    0.0874   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585   -0.2240   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -1.1104   -1.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593   -1.4553   -1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810   -0.9099   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410   -0.0296    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755    0.7222    1.3600 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    2.2808    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6502    1.9885   -0.3463 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760    3.0865    0.3633 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    2.9180    1.7438 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    0.3040    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1098    0.7573    1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0606    2.0584    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1065    0.2856   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286    1.3694    1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607    1.6049   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012   -1.1284    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991   -0.7594    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918   -2.5351   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160   -2.8533    0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -2.2703   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -0.0383   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816    1.1749   -0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594   -1.5795   -2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259   -2.1503   -2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497   -1.1744   -0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710    1.0026    1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 11 17  2  0
 17  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 17 33  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0      10.669  -4.620   0.000  0.00  0.00           S+0
HETATM   14  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   15  F   UNK     0      10.669  -1.540   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0      12.209  -3.080   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0       9.129  -3.080   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    9   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0259085
HETATM    1  C1  UNL     1      -4.718   1.060   0.632  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.205   0.928   0.617  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.881  -0.439   0.416  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.491  -0.763   0.389  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.405  -2.209  -0.057  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.680   0.087  -0.529  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.759  -0.224  -0.574  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.215  -1.110  -1.523  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.559  -1.455  -1.619  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.481  -0.910  -0.754  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.041  -0.030   0.192  1.00  0.00           C  
HETATM   12  S1  UNL     1       4.175   0.722   1.360  1.00  0.00           S  
HETATM   13  C11 UNL     1       4.856   2.281   0.746  1.00  0.00           C  
HETATM   14  F1  UNL     1       5.650   1.988  -0.346  1.00  0.00           F  
HETATM   15  F2  UNL     1       3.776   3.087   0.363  1.00  0.00           F  
HETATM   16  F3  UNL     1       5.552   2.918   1.744  1.00  0.00           F  
HETATM   17  C12 UNL     1       1.691   0.304   0.273  1.00  0.00           C  
HETATM   18  H1  UNL     1      -5.110   0.757   1.642  1.00  0.00           H  
HETATM   19  H2  UNL     1      -5.061   2.058   0.342  1.00  0.00           H  
HETATM   20  H3  UNL     1      -5.107   0.286  -0.064  1.00  0.00           H  
HETATM   21  H4  UNL     1      -2.829   1.369   1.564  1.00  0.00           H  
HETATM   22  H5  UNL     1      -2.861   1.605  -0.195  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.501  -1.128   0.823  1.00  0.00           H  
HETATM   24  H7  UNL     1      -1.099  -0.759   1.439  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.392  -2.535  -0.284  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.916  -2.853   0.692  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.056  -2.270  -0.980  1.00  0.00           H  
HETATM   28  H11 UNL     1      -1.071  -0.038  -1.584  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.782   1.175  -0.334  1.00  0.00           H  
HETATM   30  H13 UNL     1       0.559  -1.580  -2.242  1.00  0.00           H  
HETATM   31  H14 UNL     1       2.926  -2.150  -2.361  1.00  0.00           H  
HETATM   32  H15 UNL     1       4.550  -1.174  -0.817  1.00  0.00           H  
HETATM   33  H16 UNL     1       1.371   1.003   1.029  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23
CONECT    4    5    6   24
CONECT    5   25   26   27
CONECT    6    7   28   29
CONECT    7    8    8   17
CONECT    8    9   30
CONECT    9   10   10   31
CONECT   10   11   32
CONECT   11   12   17   17
CONECT   12   13
CONECT   13   14   15   16
CONECT   17   33
END

HMDB0259085
     RDKit          3D
Tiflorex
 33 33  0  0  0  0  0  0  0  0999 V2000
   -4.7182    1.0603    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2048    0.9280    0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -0.4391    0.4157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907   -0.7626    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046   -2.2087   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798    0.0874   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585   -0.2240   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -1.1104   -1.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593   -1.4553   -1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810   -0.9099   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410   -0.0296    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755    0.7222    1.3600 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    2.2808    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6502    1.9885   -0.3463 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760    3.0865    0.3633 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    2.9180    1.7438 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    0.3040    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1098    0.7573    1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0606    2.0584    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1065    0.2856   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286    1.3694    1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607    1.6049   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012   -1.1284    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991   -0.7594    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918   -2.5351   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160   -2.8533    0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -2.2703   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -0.0383   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816    1.1749   -0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594   -1.5795   -2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259   -2.1503   -2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497   -1.1744   -0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710    1.0026    1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 11 17  2  0
 17  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 17 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl(1-{3-[(trifluoromethyl)sulphanyl]phenyl}propan-2-yl)amine	Generator
Flutiorex	MeSH
Flutiorex hydrochloride, (+-)-isomer	MeSH
Flutiorex, (+)-isomer	MeSH
Flutiorex, (-)-isomer	MeSH

Chemical Formula

C₁₂H₁₆F₃NS

Average Molecular Weight

263.32

Monoisotopic Molecular Weight

263.095555182

IUPAC Name

ethyl(1-{3-[(trifluoromethyl)sulfanyl]phenyl}propan-2-yl)amine

Traditional Name

tiflorex

CAS Registry Number

Not Available

SMILES

CCNC(C)CC1=CC(SC(F)(F)F)=CC=C1

InChI Identifier

InChI=1S/C12H16F3NS/c1-3-16-9(2)7-10-5-4-6-11(8-10)17-12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3

InChI Key

HNONSDNCRNUTCT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
Phenylpropane
Aryl thioether
Thiophenol ether
Alkylarylthioether
Aralkylamine
Trihalomethane
Secondary aliphatic amine
Secondary amine
Thioether
Sulfenyl compound
Alkyl halide
Organopnictogen compound
Organosulfur compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl fluoride
Amine
Halomethane
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	3.8	ALOGPS
logP	4.56	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	10.19	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	66.21 m³·mol⁻¹	ChemAxon
Polarizability	25.56 Å³	ChemAxon
Number of Rings	1	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]+	158.785	30932474
DeepCCS	[M-H]-	156.427	30932474
DeepCCS	[M-2H]-	189.358	30932474
DeepCCS	[M+Na]+	164.878	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tiflorex	CCNC(C)CC1=CC(SC(F)(F)F)=CC=C1	2294.3	Standard polar	33892256
Tiflorex	CCNC(C)CC1=CC(SC(F)(F)F)=CC=C1	1563.2	Standard non polar	33892256
Tiflorex	CCNC(C)CC1=CC(SC(F)(F)F)=CC=C1	1445.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tiflorex,1TMS,isomer #1	CCN(C(C)CC1=CC=CC(SC(F)(F)F)=C1)[Si](C)(C)C	1651.7	Semi standard non polar	33892256
Tiflorex,1TMS,isomer #1	CCN(C(C)CC1=CC=CC(SC(F)(F)F)=C1)[Si](C)(C)C	1639.3	Standard non polar	33892256
Tiflorex,1TMS,isomer #1	CCN(C(C)CC1=CC=CC(SC(F)(F)F)=C1)[Si](C)(C)C	1650.2	Standard polar	33892256
Tiflorex,1TBDMS,isomer #1	CCN(C(C)CC1=CC=CC(SC(F)(F)F)=C1)[Si](C)(C)C(C)(C)C	1895.1	Semi standard non polar	33892256
Tiflorex,1TBDMS,isomer #1	CCN(C(C)CC1=CC=CC(SC(F)(F)F)=C1)[Si](C)(C)C(C)(C)C	1825.1	Standard non polar	33892256
Tiflorex,1TBDMS,isomer #1	CCN(C(C)CC1=CC=CC(SC(F)(F)F)=C1)[Si](C)(C)C(C)(C)C	1791.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tiflorex GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9110000000-e797247e0621fac3c258	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tiflorex GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

151574

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

173669

PDB ID

Not Available

ChEBI ID

Not Available

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 Tiflorex (HMDB0259085)

MOL for HMDB0259085 (Tiflorex)

3D MOL for HMDB0259085 (Tiflorex)

3D SDF for HMDB0259085 (Tiflorex)

3D-SDF for HMDB0259085 (Tiflorex)

PDB for HMDB0259085 (Tiflorex)

3D PDB for HMDB0259085 (Tiflorex)

SMILES for HMDB0259085 (Tiflorex)

INCHI for HMDB0259085 (Tiflorex)

Structure for HMDB0259085 (Tiflorex)

3D Structure for HMDB0259085 (Tiflorex)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra