Metabolite 2-chloro-1,1-difluoroethene

Name
2-chloro-1,1-difluoroethene
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
QGF1P560AW
CAS number
Not Available
Weight
Average: 98.48
Monoisotopic: 97.9734841
Chemical Formula
C2HClF2
InChI Key
HTHNTJCVPNKCPZ-UHFFFAOYSA-N
InChI
InChI=1S/C2HClF2/c3-1-2(4)5/h1H
IUPAC Name
2-chloro-1,1-difluoroethene
SMILES
FC(F)=CCl
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-b2fff20a960e9588f203
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-cd8d8cba64b6ed6051d6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-38c020a9ae952a690d4e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-522c3565a2e9cafb4357
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-9000000000-3f136086e4c7fcec63a6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-1a2f3a6fd7920d239614
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-121.52864
predicted
DeepCCS 1.0 (2019)
[M+H]+124.32553
predicted
DeepCCS 1.0 (2019)
[M+Na]+132.68639
predicted
DeepCCS 1.0 (2019)
ChemSpider
9283
ZINC
ZINC000040135789
Predicted Properties
PropertyValueSource
Water Solubility1.42 mg/mLALOGPS
logP1.7ALOGPS
logP1.6Chemaxon
logS-1.8ALOGPS
Physiological Charge0Chemaxon
Hydrogen Acceptor Count0Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area0 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity25.91 m3·mol-1Chemaxon
Polarizability5.75 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon