Metabolite Trifluoroacetyl chloride

Name
Trifluoroacetyl chloride
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
A23U71SY9G
CAS number
Not Available
Weight
Average: 132.47
Monoisotopic: 131.9589768
Chemical Formula
C2ClF3O
InChI Key
PNQBEPDZQUOCNY-UHFFFAOYSA-N
InChI
InChI=1S/C2ClF3O/c3-1(7)2(4,5)6
IUPAC Name
trifluoroacetyl chloride
SMILES
FC(F)(F)C(Cl)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-456ddf3990b42006b412
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-472b8f1e27bbb49a3ada
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-2900000000-8c3a6784aef3b2d475da
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-122.12018
predicted
DeepCCS 1.0 (2019)
[M+H]+124.64467
predicted
DeepCCS 1.0 (2019)
[M+Na]+132.90804
predicted
DeepCCS 1.0 (2019)
ChemSpider
13870615
ChEBI
29138
ZINC
ZINC000004521880
Wikipedia
Trifluoroacetyl_chloride
Predicted Properties
PropertyValueSource
Water Solubility0.719 mg/mLALOGPS
logP1.28ALOGPS
logP1.44Chemaxon
logS-2.3ALOGPS
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area17.07 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity17.51 m3·mol-1Chemaxon
Polarizability6.74 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon