N-{[(4-bromophenyl)carbamoyl]methyl}-2-chloroacetamide

• ChemBase ID: 252865
• Molecular Formular: C10H10BrClN2O2
• Molecular Mass: 305.5556
• Monoisotopic Mass: 303.96141725
• SMILES: C(=O)(Nc1ccc(Br)cc1)CNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCC(=O)Nc1ccc(cc1)Br
• InChI: InChI=1S/C10H10BrClN2O2/c11-7-1-3-8(4-2-7)14-10(16)6-13-9(15)5-12/h1-4H,5-6H2,(H,13,15)(H,14,16)
• InChIKey: PEDVNROUBQXDGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691194
• PubChem SID: 164308775
• PubChem CID: 16227472

CALCULATED PROPERTIES

• Acid pKa: 9.467016
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4117279
• LogD (pH = 7.4): 1.4084876
• Log P: 1.4117694
• Molar Refractivity: 66.1005 cm^3
• Polarizability: 24.93385 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.944

Product Information

• Purity: 95%