2,2,2-trifluoroethyl N-[4-(trifluoromethyl)phenyl]carbamate

• ChemBase ID: 266616
• Molecular Formular: C10H7F6NO2
• Molecular Mass: 287.1584992
• Monoisotopic Mass: 287.03809779
• SMILES: C(c1ccc(NC(=O)OCC(F)(F)F)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)OCC(F)(F)F
• InChI: InChI=1S/C10H7F6NO2/c11-9(12,13)5-19-8(18)17-7-3-1-6(2-4-7)10(14,15)16/h1-4H,5H2,(H,17,18)
• InChIKey: LQCXCGJWHXQZMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[4-(trifluoromethyl)phenyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[4-(trifluoromethyl)phenyl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[4-(trifluoromethyl)phenyl]carbamate

Database IDs

• MDL Number: MFCD11099835
• PubChem SID: 164322526
• PubChem CID: 39871498

CALCULATED PROPERTIES

• Acid pKa: 13.000428
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.663192
• LogD (pH = 7.4): 3.663191
• Log P: 3.663192
• Molar Refractivity: 53.9684 cm^3
• Polarizability: 18.902891 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 3.655

Product Information

• Purity: 95%