Metabolite 1-chloro-2,2,2-trifluoroethanide
- Name
- 1-chloro-2,2,2-trifluoroethanide
- Description
- Not Available
- Structure
Structure for 1-chloro-2,2,2-trifluoroethanide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 117.48
Monoisotopic: 116.9724358 - Chemical Formula
- C2HClF3
- InChI Key
- JUKWCHLDFKRDHO-UHFFFAOYSA-N
- InChI
- InChI=1S/C2HClF3/c3-1-2(4,5)6/h1H/q-1
- IUPAC Name
- 1-chloro-2,2,2-trifluoroethanide
- SMILES
- FC(F)(F)[CH-]Cl
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 115.55856 predictedDeepCCS 1.0 (2019) [M+H]+ 117.453964 predictedDeepCCS 1.0 (2019) [M+Na]+ 125.74423 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 15.8 mg/mL ALOGPS logP 1.75 ALOGPS logP 1.79 Chemaxon logS -0.93 ALOGPS Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 0 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 16.64 m3·mol-1 Chemaxon Polarizability 6.41 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon