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

• ChemBase ID: 266615
• Molecular Formular: C11H10F3NO3
• Molecular Mass: 261.1972096
• Monoisotopic Mass: 261.06127785
• SMILES: C(COC(=O)Nc1cc(C(=O)C)ccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)C)OCC(F)(F)F
• InChI: InChI=1S/C11H10F3NO3/c1-7(16)8-3-2-4-9(5-8)15-10(17)18-6-11(12,13)14/h2-5H,6H2,1H3,(H,15,17)
• InChIKey: XXAHZDAIWGQECU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15209708
• PubChem SID: 164322525
• PubChem CID: 47002756

CALCULATED PROPERTIES

• Acid pKa: 12.889021
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.342991
• LogD (pH = 7.4): 2.3429897
• Log P: 2.342991
• Molar Refractivity: 58.3975 cm^3
• Polarizability: 20.992174 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.226

Product Information

• Purity: 95%