2-chloro-N-{[(2,3,4-trifluorophenyl)carbamoyl]methyl}acetamide

• ChemBase ID: 234317
• Molecular Formular: C10H8ClF3N2O2
• Molecular Mass: 280.6309296
• Monoisotopic Mass: 280.02263985
• SMILES: c1(c(c(ccc1NC(=O)CNC(=O)CCl)F)F)F
• Canonical SMILES: Fc1c(NC(=O)CNC(=O)CCl)ccc(c1F)F
• InChI: InChI=1S/C10H8ClF3N2O2/c11-3-7(17)15-4-8(18)16-6-2-1-5(12)9(13)10(6)14/h1-2H,3-4H2,(H,15,17)(H,16,18)
• InChIKey: CFYTVQHDJRAHSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[(2,3,4-trifluorophenyl)carbamoyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{[(2,3,4-trifluorophenyl)carbamoyl]methyl}acetamide
• Synonyms: 2-chloro-N-{2-oxo-2-[(2,3,4-trifluorophenyl)amino]ethyl}acetamide

Database IDs

• MDL Number: MFCD05267735
• PubChem SID: 164290227
• PubChem CID: 2098025

CALCULATED PROPERTIES

• Acid pKa: 8.008403
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0699311
• LogD (pH = 7.4): 0.987499
• Log P: 1.0711225
• Molar Refractivity: 59.1269 cm^3
• Polarizability: 21.471596 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 0.892

Product Information

• Purity: 95%