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

• ChemBase ID: 234093
• Molecular Formular: C11H12ClFN2O2
• Molecular Mass: 258.6765832
• Monoisotopic Mass: 258.05713353
• SMILES: C(=O)(CN(C(=O)CCl)C)Nc1ccc(F)cc1
• Canonical SMILES: ClCC(=O)N(CC(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C11H12ClFN2O2/c1-15(11(17)6-12)7-10(16)14-9-4-2-8(13)3-5-9/h2-5H,6-7H2,1H3,(H,14,16)
• InChIKey: WWQVEMAMGRKNSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05262717
• PubChem SID: 164290003
• PubChem CID: 2106557

CALCULATED PROPERTIES

• Acid pKa: 13.688134
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0093948
• LogD (pH = 7.4): 1.0093945
• Log P: 1.0093948
• Molar Refractivity: 63.5908 cm^3
• Polarizability: 23.571547 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.654

Product Information

• Purity: 95%