2-chloro-N-{[(4-fluorophenyl)carbamoyl]methyl}acetamide

• ChemBase ID: 234499
• Molecular Formular: C10H10ClFN2O2
• Molecular Mass: 244.6500032
• Monoisotopic Mass: 244.04148347
• SMILES: C(=O)(Nc1ccc(F)cc1)CNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCC(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C10H10ClFN2O2/c11-5-9(15)13-6-10(16)14-8-3-1-7(12)2-4-8/h1-4H,5-6H2,(H,13,15)(H,14,16)
• InChIKey: UZSRNTBWIRQBJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05273563
• PubChem SID: 164290409
• PubChem CID: 2110808

CALCULATED PROPERTIES

• Acid pKa: 9.436423
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.78567415
• LogD (pH = 7.4): 0.78219855
• Log P: 0.7857187
• Molar Refractivity: 58.6941 cm^3
• Polarizability: 21.756252 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 1.224

Product Information

• Purity: 95%