2-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 270164
• Molecular Formular: C9H8F3NO
• Molecular Mass: 203.1611296
• Monoisotopic Mass: 203.05579854
• SMILES: C(c1cc(CC(=O)N)ccc1)(F)(F)F
• Canonical SMILES: NC(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H8F3NO/c10-9(11,12)7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H2,13,14)
• InChIKey: YXORDBZLZWAHBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenyl]acetamide
• Synonyms: 2-[3-(trifluoromethyl)phenyl]acetamide

Database IDs

• MDL Number: MFCD11643205
• PubChem SID: 164326074
• PubChem CID: 89897

CALCULATED PROPERTIES

• Acid pKa: 14.012246
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6819
• LogD (pH = 7.4): 1.6819
• Log P: 1.6819
• Molar Refractivity: 45.1615 cm^3
• Polarizability: 16.434927 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 1.337

Product Information

• Purity: 95%