2-chloro-N-(2,3,4-trifluorophenyl)acetamide

• ChemBase ID: 95362
• Molecular Formular: C8H5ClF3NO
• Molecular Mass: 223.5796096
• Monoisotopic Mass: 223.00117613
• SMILES: N(c1c(c(c(cc1)F)F)F)C(=O)CCl
• Canonical SMILES: Fc1c(NC(=O)CCl)ccc(c1F)F
• InChI: InChI=1S/C8H5ClF3NO/c9-3-6(14)13-5-2-1-4(10)7(11)8(5)12/h1-2H,3H2,(H,13,14)
• InChIKey: AZIDVVHPGTUFEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,3,4-trifluorophenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2,3,4-trifluorophenyl)acetamide
• Synonyms: N1-(2,3,4-trifluorophenyl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD00828901
• PubChem SID: 162082011
• PubChem CID: 735801

CALCULATED PROPERTIES

• Acid pKa: 11.430327
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1764054
• LogD (pH = 7.4): 2.1763673
• Log P: 2.176406
• Molar Refractivity: 46.3234 cm^3
• Polarizability: 16.522335 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true