N-(2,4,6-trifluorophenyl)acetamide

• ChemBase ID: 97071
• Molecular Formular: C8H6F3NO
• Molecular Mass: 189.1345496
• Monoisotopic Mass: 189.04014848
• SMILES: N(c1c(cc(cc1F)F)F)C(=O)C
• Canonical SMILES: CC(=O)Nc1c(F)cc(cc1F)F
• InChI: InChI=1S/C8H6F3NO/c1-4(13)12-8-6(10)2-5(9)3-7(8)11/h2-3H,1H3,(H,12,13)
• InChIKey: UJBJFKXPSUIWEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4,6-trifluorophenyl)acetamide
• IUPAC Traditional name: N-(2,4,6-trifluorophenyl)acetamide
• Synonyms: N-(2,4,6-Trifluorophenyl)acetamide; 2',4',6'-Trifluoroacetanilide

Database IDs

• CAS Number: 363-40-6
• MDL Number: MFCD02093332
• PubChem SID: 162083695
• PubChem CID: 2776883

CALCULATED PROPERTIES

• Acid pKa: 10.825687
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.63906
• LogD (pH = 7.4): 1.6389072
• Log P: 1.639062
• Molar Refractivity: 41.5702 cm^3
• Polarizability: 14.560167 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-154°C

Safety Information

• Storage Warning: Irritant