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Showing metabocard for Trifluoroacetamide (HMDB0245337)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:25:03 UTC
Update Date2021-09-26 22:53:45 UTC
HMDB IDHMDB0245337
Secondary Accession NumbersNone
Metabolite Identification
Common NameTrifluoroacetamide
Descriptiontrifluoroethanimidic acid belongs to the class of organic compounds known as primary carboxylic acid amides. Primary carboxylic acid amides are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2. Based on a literature review very few articles have been published on trifluoroethanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Trifluoroacetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Trifluoroacetamide 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245337 (Trifluoroacetamide)


  Mrv1652306031608592D          

  7  6  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
M  END
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3D MOL for HMDB0245337 (Trifluoroacetamide)

HMDB0245337
     RDKit          3D
Trifluoroacetamide
  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0456    1.6557   -0.2732 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106    0.4422   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629    0.1592   -0.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895   -0.6089    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383   -0.0345    0.2987 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437   -1.5764   -0.7624 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605   -1.2448    1.4227 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142    2.0181   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0271   -0.8107   -0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  1  8  1  0
  3  9  1  0
M  END
Download

3D SDF for HMDB0245337 (Trifluoroacetamide)


  Mrv1652306031608592D          

  7  6  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245337

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=N)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C2H2F3NO/c3-2(4,5)1(6)7/h(H2,6,7)

> <INCHI_KEY>
NRKYWOKHZRQRJR-UHFFFAOYSA-N

> <FORMULA>
C2H2F3NO

> <MOLECULAR_WEIGHT>
113.039

> <EXACT_MASS>
113.008848177

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
6.0840131213335695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trifluoroethanimidic acid

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
-1.7232819670989592

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-12.17843949069751

> <JCHEM_PKA_STRONGEST_BASIC>
9.621057308298456

> <JCHEM_POLAR_SURFACE_AREA>
44.08

> <JCHEM_REFRACTIVITY>
26.4127

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trifluoroethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245337 (Trifluoroacetamide)

HMDB0245337
     RDKit          3D
Trifluoroacetamide
  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0456    1.6557   -0.2732 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106    0.4422   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629    0.1592   -0.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895   -0.6089    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383   -0.0345    0.2987 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437   -1.5764   -0.7624 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605   -1.2448    1.4227 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142    2.0181   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0271   -0.8107   -0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  1  8  1  0
  3  9  1  0
M  END
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PDB for HMDB0245337 (Trifluoroacetamide)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  F   UNK     0       3.080   2.667   0.000  0.00  0.00           F+0
HETATM    4  F   UNK     0       0.976   2.104   0.000  0.00  0.00           F+0
HETATM    5  F   UNK     0       3.644   0.564   0.000  0.00  0.00           F+0
HETATM    6  N   UNK     0       2.310  -1.334   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    1                                                            
CONECT    7    1                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0245337 (Trifluoroacetamide)

COMPND    HMDB0245337
HETATM    1  N1  UNL     1       0.046   1.656  -0.273  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.411   0.442  -0.105  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.763   0.159  -0.246  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.589  -0.609   0.226  1.00  0.00           C  
HETATM    5  F1  UNL     1      -1.838  -0.035   0.299  1.00  0.00           F  
HETATM    6  F2  UNL     1      -0.644  -1.576  -0.762  1.00  0.00           F  
HETATM    7  F3  UNL     1      -0.261  -1.245   1.423  1.00  0.00           F  
HETATM    8  H1  UNL     1      -0.914   2.018  -0.203  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.027  -0.811  -0.358  1.00  0.00           H  
CONECT    1    2    2    8
CONECT    2    3    4
CONECT    3    9
CONECT    4    5    6    7
END
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SMILES for HMDB0245337 (Trifluoroacetamide)

OC(=N)C(F)(F)F
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INCHI for HMDB0245337 (Trifluoroacetamide)

InChI=1S/C2H2F3NO/c3-2(4,5)1(6)7/h(H2,6,7)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
TrifluoroethanimidateGenerator
222-trifluoro-AcetamideChEMBL
TrifluoroacetamideMeSH
Chemical FormulaC2H2F3NO
Average Molecular Weight113.039
Monoisotopic Molecular Weight113.008848177
IUPAC Nametrifluoroethanimidic acid
Traditional Nametrifluoroethanimidic acid
CAS Registry NumberNot Available
SMILES
OC(=N)C(F)(F)F
InChI Identifier
InChI=1S/C2H2F3NO/c3-2(4,5)1(6)7/h(H2,6,7)
InChI KeyNRKYWOKHZRQRJR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as primary carboxylic acid amides. Primary carboxylic acid amides are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentPrimary carboxylic acid amides
Alternative Parents
Substituents
  • Primary carboxylic acid amide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Carbonyl group
  • Alkyl halide
  • Alkyl fluoride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.38ALOGPS
logP-1.7ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)-12ChemAxon
pKa (Strongest Basic)9.62ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area44.08 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.41 m³·mol⁻¹ChemAxon
Polarizability6.08 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+126.3730932474
DeepCCS[M-H]-124.30430932474
DeepCCS[M-2H]-160.02530932474
DeepCCS[M+Na]+134.57830932474
AllCCS[M+H]+129.432859911
AllCCS[M+H-H2O]+125.132859911
AllCCS[M+NH4]+133.432859911
AllCCS[M+Na]+134.532859911
AllCCS[M-H]-119.332859911
AllCCS[M+Na-2H]-123.232859911
AllCCS[M+HCOO]-127.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TrifluoroacetamideOC(=N)C(F)(F)F1315.1Standard polar33892256
TrifluoroacetamideOC(=N)C(F)(F)F838.6Standard non polar33892256
TrifluoroacetamideOC(=N)C(F)(F)F824.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Trifluoroacetamide,2TMS,isomer #1C[Si](C)(C)N=C(O[Si](C)(C)C)C(F)(F)F837.7Semi standard non polar33892256
Trifluoroacetamide,2TMS,isomer #1C[Si](C)(C)N=C(O[Si](C)(C)C)C(F)(F)F880.7Standard non polar33892256
Trifluoroacetamide,2TMS,isomer #1C[Si](C)(C)N=C(O[Si](C)(C)C)C(F)(F)F814.3Standard polar33892256
Trifluoroacetamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)C(F)(F)F1256.8Semi standard non polar33892256
Trifluoroacetamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)C(F)(F)F1276.1Standard non polar33892256
Trifluoroacetamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)C(F)(F)F1118.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Trifluoroacetamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ox-9300000000-a9cb2c7c1a85258aaef32021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trifluoroacetamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trifluoroacetamide GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trifluoroacetamide GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trifluoroacetamide GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trifluoroacetamide GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoroacetamide 10V, Positive-QTOFsplash10-03di-4900000000-4dd3cc9842bdec04efdc2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoroacetamide 20V, Positive-QTOFsplash10-03dj-9600000000-b076310ddb7fd3f229712019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoroacetamide 40V, Positive-QTOFsplash10-0005-9000000000-3f75bdfabc30c9f2ef952019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoroacetamide 10V, Negative-QTOFsplash10-03di-1900000000-9c3be3d176b13dfd6f492019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoroacetamide 20V, Negative-QTOFsplash10-03dl-9700000000-1d352b1d5075903d169e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoroacetamide 40V, Negative-QTOFsplash10-0006-9200000000-d76d0803fa65d65f73332019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoroacetamide 10V, Positive-QTOFsplash10-03di-0900000000-76e4c8cca55a939b611f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoroacetamide 20V, Positive-QTOFsplash10-03di-0900000000-76e4c8cca55a939b611f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoroacetamide 40V, Positive-QTOFsplash10-0gb9-9000000000-381a5f63ec9603ef29e32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoroacetamide 10V, Negative-QTOFsplash10-03di-0900000000-3f81bb6af49a2e11ebd92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoroacetamide 20V, Negative-QTOFsplash10-03di-0900000000-3f81bb6af49a2e11ebd92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoroacetamide 40V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID61036
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]