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

• ChemBase ID: 281089
• Molecular Formular: C11H11F3N2O3
• Molecular Mass: 276.2118496
• Monoisotopic Mass: 276.07217688
• SMILES: C(COC(=O)Nc1cc(NC(=O)C)ccc1)(F)(F)F
• Canonical SMILES: CC(=O)Nc1cccc(c1)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C11H11F3N2O3/c1-7(17)15-8-3-2-4-9(5-8)16-10(18)19-6-11(12,13)14/h2-5H,6H2,1H3,(H,15,17)(H,16,18)
• InChIKey: NPSFBPGXIVHEFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(3-acetamidophenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(3-acetamidophenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 3-(acetylamino)phenylcarbamate

Database IDs

• MDL Number: MFCD11099836
• PubChem SID: 180666620
• PubChem CID: 39871501

CALCULATED PROPERTIES

• Acid pKa: 12.868409
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.023054
• LogD (pH = 7.4): 2.0230525
• Log P: 2.023054
• Molar Refractivity: 62.8577 cm^3
• Polarizability: 22.175291 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%