N-(3-acetylphenyl)-2,2,2-trifluoroacetamide

• ChemBase ID: 27443
• Molecular Formular: C10H8F3NO2
• Molecular Mass: 231.1712296
• Monoisotopic Mass: 231.05071316
• SMILES: C(C(=O)Nc1cc(C(=O)C)ccc1)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C10H8F3NO2/c1-6(15)7-3-2-4-8(5-7)14-9(16)10(11,12)13/h2-5H,1H3,(H,14,16)
• InChIKey: QJIHIZOVLAWHFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-2,2,2-trifluoroacetamide
• IUPAC Traditional name: N-(3-acetylphenyl)-2,2,2-trifluoroacetamide
• Synonyms: N-(3-Acetylphenyl)-2,2,2-trifluoroacetamide

Database IDs

• MDL Number: MFCD01357093
• PubChem SID: 160990750
• PubChem CID: 673706

CALCULATED PROPERTIES

• Acid pKa: 10.645934
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9009295
• LogD (pH = 7.4): 1.9006982
• Log P: 1.9009323
• Molar Refractivity: 52.334 cm^3
• Polarizability: 18.416 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false