Metabolite chlorotrifluoroethane

Name
chlorotrifluoroethane
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
H86O899T9B
CAS number
Not Available
Weight
Average: 118.48
Monoisotopic: 117.9797123
Chemical Formula
C2H2ClF3
InChI Key
CYXIKYKBLDZZNW-UHFFFAOYSA-N
InChI
InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2
IUPAC Name
2-chloro-1,1,1-trifluoroethane
SMILES
[H]C([H])(Cl)C(F)(F)F
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-e508f2c04af10c3a30bd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-1f08f65da131cd66be82
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-1900000000-d7dd2ca9c52bd7e2908a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-9b997d6b6ea55ef7b420
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004j-9000000000-f7ed875d04cf76a8c413
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-dabfb413bf5fe4ebd0b7
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-118.50594
predicted
DeepCCS 1.0 (2019)
[M+H]+120.6797
predicted
DeepCCS 1.0 (2019)
[M+Na]+129.12213
predicted
DeepCCS 1.0 (2019)
KEGG Compound
C19367
ChemSpider
6168
ChEBI
82423
ChEMBL
CHEMBL142556
ZINC
ZINC000040135787
Predicted Properties
PropertyValueSource
Water Solubility19.0 mg/mLALOGPS
logP1.82ALOGPS
logP1.79Chemaxon
logS-0.79ALOGPS
Physiological Charge0Chemaxon
Hydrogen Acceptor Count0Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area0 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity16.76 m3·mol-1Chemaxon
Polarizability6.74 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon