2,2,2-trifluoroethyl N-(3-fluorophenyl)carbamate

• ChemBase ID: 266612
• Molecular Formular: C9H7F4NO2
• Molecular Mass: 237.1509928
• Monoisotopic Mass: 237.04129135
• SMILES: C(COC(=O)Nc1cc(F)ccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1cccc(c1)F)OCC(F)(F)F
• InChI: InChI=1S/C9H7F4NO2/c10-6-2-1-3-7(4-6)14-8(15)16-5-9(11,12)13/h1-4H,5H2,(H,14,15)
• InChIKey: KYNKUHNOWOICID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(3-fluorophenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(3-fluorophenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(3-fluorophenyl)carbamate

Database IDs

• MDL Number: MFCD00091248
• PubChem SID: 164322522
• PubChem CID: 4150220

CALCULATED PROPERTIES

• Acid pKa: 12.773586
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9280455
• LogD (pH = 7.4): 2.9280438
• Log P: 2.9280455
• Molar Refractivity: 48.2111 cm^3
• Polarizability: 17.14787 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 2.757

Product Information

• Purity: 95%