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

• ChemBase ID: 251606
• Molecular Formular: C10H9ClF2N2O2
• Molecular Mass: 262.6404664
• Monoisotopic Mass: 262.03206166
• SMILES: c1(cc(NC(=O)CNC(=O)CCl)ccc1F)F
• Canonical SMILES: ClCC(=O)NCC(=O)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C10H9ClF2N2O2/c11-4-9(16)14-5-10(17)15-6-1-2-7(12)8(13)3-6/h1-3H,4-5H2,(H,14,16)(H,15,17)
• InChIKey: IFHUSKKVKRQDBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040353
• PubChem SID: 164307516
• PubChem CID: 16226918

CALCULATED PROPERTIES

• Acid pKa: 8.6687975
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9281599
• LogD (pH = 7.4): 0.90829986
• Log P: 0.9284206
• Molar Refractivity: 58.9105 cm^3
• Polarizability: 21.590038 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.387

Product Information

• Purity: 95%