Metabolite 2-(difluoromethoxy)-2,2-difluoroacetyl fluoride

Name
2-(difluoromethoxy)-2,2-difluoroacetyl fluoride
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 164.031
Monoisotopic: 163.989670087
Chemical Formula
C3HF5O2
InChI Key
TVUMCYGRGFDDJV-UHFFFAOYSA-N
InChI
InChI=1S/C3HF5O2/c4-1(9)3(7,8)10-2(5)6/h2H
IUPAC Name
2-(difluoromethoxy)-2,2-difluoroacetyl fluoride
SMILES
[H]C(F)(F)OC(F)(F)C(F)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-61fa520fb71928826dbd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-97b718961406305b3c51
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03xr-7900000000-f25f32c4a826ed896bdc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-913297a0a75e02343a52
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-1900000000-9b61e76a339f5942198e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-5900000000-a5d2e7f32c19cd929c94
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-124.890015
predicted
DeepCCS 1.0 (2019)
[M+H]+127.6649
predicted
DeepCCS 1.0 (2019)
[M+Na]+136.84349
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.227 mg/mLALOGPS
logP1.53ALOGPS
logP1.93Chemaxon
logS-2.9ALOGPS
pKa (Strongest Basic)-5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area26.3 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity19.04 m3·mol-1Chemaxon
Polarizability7.8 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon