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

• ChemBase ID: 281098
• Molecular Formular: C11H11F3N2O3
• Molecular Mass: 276.2118496
• Monoisotopic Mass: 276.07217688
• SMILES: C(COC(=O)Nc1ccc(NC(=O)C)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)NC(=O)C)OCC(F)(F)F
• InChI: InChI=1S/C11H11F3N2O3/c1-7(17)15-8-2-4-9(5-3-8)16-10(18)19-6-11(12,13)14/h2-5H,6H2,1H3,(H,15,17)(H,16,18)
• InChIKey: UMLPYVVDFWAAOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(4-acetamidophenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(4-acetamidophenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 4-(acetylamino)phenylcarbamate

Database IDs

• MDL Number: MFCD11099846
• PubChem SID: 180666629
• PubChem CID: 39871518

CALCULATED PROPERTIES

• Acid pKa: 13.067527
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.023054
• LogD (pH = 7.4): 2.023053
• Log P: 2.023054
• Molar Refractivity: 62.8577 cm^3
• Polarizability: 22.174852 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.423

Product Information

• Purity: 95%