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

• ChemBase ID: 281027
• Molecular Formular: C10H7F6NO3
• Molecular Mass: 303.1578992
• Monoisotopic Mass: 303.03301241
• SMILES: C(Oc1ccc(NC(=O)OCC(F)(F)F)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)OC(F)(F)F)OCC(F)(F)F
• InChI: InChI=1S/C10H7F6NO3/c11-9(12,13)5-19-8(18)17-6-1-3-7(4-2-6)20-10(14,15)16/h1-4H,5H2,(H,17,18)
• InChIKey: GOLXTFRDTJTGJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099770
• PubChem SID: 180666558
• PubChem CID: 39871375

CALCULATED PROPERTIES

• Acid pKa: 13.155449
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.216455
• LogD (pH = 7.4): 4.2164545
• Log P: 4.216455
• Molar Refractivity: 51.065 cm^3
• Polarizability: 19.724962 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 3.56

Product Information

• Purity: 95%