2,2,2-trifluoroethyl N-[3-(trifluoromethyl)phenyl]carbamate

• ChemBase ID: 281093
• Molecular Formular: C10H7F6NO2
• Molecular Mass: 287.1584992
• Monoisotopic Mass: 287.03809779
• SMILES: C(c1cc(NC(=O)OCC(F)(F)F)ccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1cccc(c1)C(F)(F)F)OCC(F)(F)F
• InChI: InChI=1S/C10H7F6NO2/c11-9(12,13)5-19-8(18)17-7-3-1-2-6(4-7)10(14,15)16/h1-4H,5H2,(H,17,18)
• InChIKey: GPEOZDBOTBZPFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[3-(trifluoromethyl)phenyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[3-(trifluoromethyl)phenyl]carbamate
• Synonyms: 2,2,2-trifluoroethyl 3-(trifluoromethyl)phenylcarbamate

Database IDs

• MDL Number: MFCD11099841
• PubChem SID: 180666624
• PubChem CID: 39871511

CALCULATED PROPERTIES

• Acid pKa: 12.910331
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.663192
• LogD (pH = 7.4): 3.6631908
• Log P: 3.663192
• Molar Refractivity: 53.9684 cm^3
• Polarizability: 18.90301 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.655

Product Information

• Purity: 95%