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

• ChemBase ID: 261607
• Molecular Formular: C11H10F3NO3
• Molecular Mass: 261.1972096
• Monoisotopic Mass: 261.06127785
• SMILES: C(=O)(Nc1c(C(=O)C)cccc1)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1ccccc1C(=O)C)OCC(F)(F)F
• InChI: InChI=1S/C11H10F3NO3/c1-7(16)8-4-2-3-5-9(8)15-10(17)18-6-11(12,13)14/h2-5H,6H2,1H3,(H,15,17)
• InChIKey: APMDAMQCIXBBAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164317517
• PubChem CID: 71758723

CALCULATED PROPERTIES

• Acid pKa: 12.338169
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.342991
• LogD (pH = 7.4): 2.3429863
• Log P: 2.342991
• Molar Refractivity: 58.3975 cm^3
• Polarizability: 20.99385 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.656

Product Information

• Purity: 95%