Hmdb loader

Showing metabocard for Fluoromethyl 2,2-difluoro-1-(trifluoromethyl)vinyl ether (HMDB0246988)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:00:29 UTC
Update Date2021-09-26 22:56:25 UTC
HMDB IDHMDB0246988
Secondary Accession NumbersNone
Metabolite Identification
Common NameFluoromethyl 2,2-difluoro-1-(trifluoromethyl)vinyl ether
DescriptionFluoromethyl 2,2-difluoro-1-(trifluoromethyl)vinyl ether, also known as 1,1,3,3,3-pentafluoro-2-(fluoromethoxy)-1-propene or compound a (fluoroether), belongs to the class of organic compounds known as vinyl fluorides. These are vinyl halides in which a fluorine atom is bonded to an sp2-hybridised carbon atom. Based on a literature review very few articles have been published on Fluoromethyl 2,2-difluoro-1-(trifluoromethyl)vinyl ether. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fluoromethyl 2,2-difluoro-1-(trifluoromethyl)vinyl ether is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fluoromethyl 2,2-difluoro-1-(trifluoromethyl)vinyl ether 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246988 (Fluoromethyl 2,2-difluoro-1-(trifluoromethyl)vinyl ether)


  Mrv1652309112102002D          

 11 10  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 F   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
    2.4750    1.4289    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246988 (Fluoromethyl 2,2-difluoro-1-(trifluoromethyl)vinyl ether)

HMDB0246988
     RDKit          3D
Fluoromethyl 2,2-difluoro-1-(trifluoromethyl)vinyl ether
 13 12  0  0  0  0  0  0  0  0999 V2000
    2.0196   -0.9550    0.8866 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157   -0.3193   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.3729   -0.8432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905    0.1609   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    1.4435    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    1.9794    0.7290 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854    2.2701   -0.3072 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5418   -0.8366    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   -1.4433   -0.9523 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522   -1.8181    0.9385 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383   -0.2596    0.9340 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662   -0.6222   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144    0.7731   -0.1157 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  2  3
  5  6  1  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  2 12  1  0
  2 13  1  0
M  END
Download

3D SDF for HMDB0246988 (Fluoromethyl 2,2-difluoro-1-(trifluoromethyl)vinyl ether)


  Mrv1652309112102002D          

 11 10  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 F   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
    2.4750    1.4289    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246988

> <DATABASE_NAME>
hmdb

> <SMILES>
FCOC(=C(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C4H2F6O/c5-1-11-2(3(6)7)4(8,9)10/h1H2

> <INCHI_KEY>
VMCHRPIQINOPJR-UHFFFAOYSA-N

> <FORMULA>
C4H2F6O

> <MOLECULAR_WEIGHT>
180.049

> <EXACT_MASS>
180.000983662

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.962594854604259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,3,3,3-pentafluoro-2-(fluoromethoxy)prop-1-ene

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.6593311643333333

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.329540134018141

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
34.0758

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,3,3,3-pentafluoro-2-(fluoromethoxy)prop-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246988 (Fluoromethyl 2,2-difluoro-1-(trifluoromethyl)vinyl ether)

HMDB0246988
     RDKit          3D
Fluoromethyl 2,2-difluoro-1-(trifluoromethyl)vinyl ether
 13 12  0  0  0  0  0  0  0  0999 V2000
    2.0196   -0.9550    0.8866 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157   -0.3193   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.3729   -0.8432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905    0.1609   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    1.4435    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    1.9794    0.7290 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854    2.2701   -0.3072 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5418   -0.8366    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   -1.4433   -0.9523 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522   -1.8181    0.9385 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383   -0.2596    0.9340 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662   -0.6222   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144    0.7731   -0.1157 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  2  3
  5  6  1  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  2 12  1  0
  2 13  1  0
M  END
Download

PDB for HMDB0246988 (Fluoromethyl 2,2-difluoro-1-(trifluoromethyl)vinyl ether)

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       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  F   UNK     0      -0.770  -1.334   0.000  0.00  0.00           F+0
HETATM    6  F   UNK     0      -0.770   1.334   0.000  0.00  0.00           F+0
HETATM    7  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    8  F   UNK     0       3.080  -2.667   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0       0.976  -2.104   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0       3.644  -0.564   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       4.620   2.667   0.000  0.00  0.00           F+0
CONECT    1    2   11                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    1                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
Download

3D PDB for HMDB0246988 (Fluoromethyl 2,2-difluoro-1-(trifluoromethyl)vinyl ether)

COMPND    HMDB0246988
HETATM    1  F1  UNL     1       2.020  -0.955   0.887  1.00  0.00           F  
HETATM    2  C1  UNL     1       1.916  -0.319  -0.324  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.604  -0.373  -0.843  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.490   0.161  -0.181  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.610   1.443   0.086  1.00  0.00           C  
HETATM    6  F2  UNL     1      -1.667   1.979   0.729  1.00  0.00           F  
HETATM    7  F3  UNL     1       0.385   2.270  -0.307  1.00  0.00           F  
HETATM    8  C4  UNL     1      -1.542  -0.837   0.215  1.00  0.00           C  
HETATM    9  F4  UNL     1      -2.005  -1.443  -0.952  1.00  0.00           F  
HETATM   10  F5  UNL     1      -0.852  -1.818   0.938  1.00  0.00           F  
HETATM   11  F6  UNL     1      -2.538  -0.260   0.934  1.00  0.00           F  
HETATM   12  H1  UNL     1       2.666  -0.622  -1.065  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.114   0.773  -0.116  1.00  0.00           H  
CONECT    1    2
CONECT    2    3   12   13
CONECT    3    4
CONECT    4    5    5    8
CONECT    5    6    7
CONECT    8    9   10   11
END
Download

SMILES for HMDB0246988 (Fluoromethyl 2,2-difluoro-1-(trifluoromethyl)vinyl ether)

FCOC(=C(F)F)C(F)(F)F
Download

INCHI for HMDB0246988 (Fluoromethyl 2,2-difluoro-1-(trifluoromethyl)vinyl ether)

InChI=1S/C4H2F6O/c5-1-11-2(3(6)7)4(8,9)10/h1H2
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1,1,3,3,3-Pentafluoro-2-(fluoromethoxy)-1-propeneHMDB
Compound a (fluoroether)HMDB
FDTVEHMDB
FDVE-2,2HMDB
Pentafluoroisopropenyl fluoromethyl etherHMDB
Chemical FormulaC4H2F6O
Average Molecular Weight180.049
Monoisotopic Molecular Weight180.000983662
IUPAC Name1,1,3,3,3-pentafluoro-2-(fluoromethoxy)prop-1-ene
Traditional Name1,1,3,3,3-pentafluoro-2-(fluoromethoxy)prop-1-ene
CAS Registry NumberNot Available
SMILES
FCOC(=C(F)F)C(F)(F)F
InChI Identifier
InChI=1S/C4H2F6O/c5-1-11-2(3(6)7)4(8,9)10/h1H2
InChI KeyVMCHRPIQINOPJR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as vinyl fluorides. These are vinyl halides in which a fluorine atom is bonded to an sp2-hybridised carbon atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassVinyl halides
Sub ClassVinyl fluorides
Direct ParentVinyl fluorides
Alternative Parents
Substituents
  • Fluoroalkene
  • Haloalkene
  • Vinyl fluoride
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organofluoride
  • 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
logP2.19ALOGPS
logP1.66ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-5.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity34.08 m³·mol⁻¹ChemAxon
Polarizability8.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+134.12530932474
DeepCCS[M-H]-131.70330932474
DeepCCS[M-2H]-167.81830932474
DeepCCS[M+Na]+142.78730932474
AllCCS[M+H]+137.832859911
AllCCS[M+H-H2O]+133.932859911
AllCCS[M+NH4]+141.432859911
AllCCS[M+Na]+142.532859911
AllCCS[M-H]-123.432859911
AllCCS[M+Na-2H]-125.132859911
AllCCS[M+HCOO]-127.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Fluoromethyl 2,2-difluoro-1-(trifluoromethyl)vinyl etherFCOC(=C(F)F)C(F)(F)F673.6Standard polar33892256
Fluoromethyl 2,2-difluoro-1-(trifluoromethyl)vinyl etherFCOC(=C(F)F)C(F)(F)F376.4Standard non polar33892256
Fluoromethyl 2,2-difluoro-1-(trifluoromethyl)vinyl etherFCOC(=C(F)F)C(F)(F)F410.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Fluoromethyl 2,2-difluoro-1-(trifluoromethyl)vinyl ether GC-MS (Non-derivatized) - 70eV, Positivesplash10-01q9-5900000000-9bd1ac9bff7781e51d192021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fluoromethyl 2,2-difluoro-1-(trifluoromethyl)vinyl ether GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoromethyl 2,2-difluoro-1-(trifluoromethyl)vinyl ether 10V, Positive-QTOFsplash10-001i-0900000000-e7fe67305a2fe79ed6c02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoromethyl 2,2-difluoro-1-(trifluoromethyl)vinyl ether 20V, Positive-QTOFsplash10-001i-0900000000-e7fe67305a2fe79ed6c02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoromethyl 2,2-difluoro-1-(trifluoromethyl)vinyl ether 40V, Positive-QTOFsplash10-01q9-2900000000-d5ff2a8068b73e867ce72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoromethyl 2,2-difluoro-1-(trifluoromethyl)vinyl ether 10V, Negative-QTOFsplash10-004i-0900000000-30e18057627b4cf97ca72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoromethyl 2,2-difluoro-1-(trifluoromethyl)vinyl ether 20V, Negative-QTOFsplash10-004i-0900000000-30e18057627b4cf97ca72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoromethyl 2,2-difluoro-1-(trifluoromethyl)vinyl ether 40V, Negative-QTOFsplash10-004i-0900000000-30e18057627b4cf97ca72021-10-12Wishart 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 ID94758
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound105015
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 ]