2,2,2-trifluoroethyl N-(4-carbamoylphenyl)carbamate

• ChemBase ID: 264763
• Molecular Formular: C10H9F3N2O3
• Molecular Mass: 262.1852696
• Monoisotopic Mass: 262.05652682
• SMILES: C(COC(=O)Nc1ccc(C(=O)N)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)OCC(F)(F)F
• InChI: InChI=1S/C10H9F3N2O3/c11-10(12,13)5-18-9(17)15-7-3-1-6(2-4-7)8(14)16/h1-4H,5H2,(H2,14,16)(H,15,17)
• InChIKey: HKMWLESQXAPVIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(4-carbamoylphenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(4-carbamoylphenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(4-carbamoylphenyl)carbamate

Database IDs

• MDL Number: MFCD11099855
• PubChem SID: 164320673
• PubChem CID: 39871535

CALCULATED PROPERTIES

• Acid pKa: 12.727431
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6359837
• LogD (pH = 7.4): 1.635982
• Log P: 1.6359838
• Molar Refractivity: 57.0731 cm^3
• Polarizability: 20.213081 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.157

Product Information

• Purity: 95%