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

• ChemBase ID: 234692
• Molecular Formular: C11H10ClF3N2O2
• Molecular Mass: 294.6575096
• Monoisotopic Mass: 294.03828991
• SMILES: c1(c(c(ccc1NC(=O)CNC(=O)C(Cl)C)F)F)F
• Canonical SMILES: CC(C(=O)NCC(=O)Nc1ccc(c(c1F)F)F)Cl
• InChI: InChI=1S/C11H10ClF3N2O2/c1-5(12)11(19)16-4-8(18)17-7-3-2-6(13)9(14)10(7)15/h2-3,5H,4H2,1H3,(H,16,19)(H,17,18)
• InChIKey: UDEKLBHATAMXDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05270865
• PubChem SID: 164290602
• PubChem CID: 3439494

CALCULATED PROPERTIES

• Acid pKa: 8.105449
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6389337
• LogD (pH = 7.4): 1.5714216
• Log P: 1.6398869
• Molar Refractivity: 63.6208 cm^3
• Polarizability: 23.255875 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 1.421

Product Information

• Purity: 95%