2-bromo-N-(4-chloro-3-nitrophenyl)-2-phenylacetamide

• ChemBase ID: 84198
• Molecular Formular: C14H10BrClN2O3
• Molecular Mass: 369.5978
• Monoisotopic Mass: 367.95633187
• SMILES: [N+](=O)(c1c(ccc(c1)NC(=O)C(c1ccccc1)Br)Cl)[O-]
• Canonical SMILES: O=C(C(c1ccccc1)Br)Nc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C14H10BrClN2O3/c15-13(9-4-2-1-3-5-9)14(19)17-10-6-7-11(16)12(8-10)18(20)21/h1-8,13H,(H,17,19)
• InChIKey: PLCOTBZUNJTVEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(4-chloro-3-nitrophenyl)-2-phenylacetamide
• IUPAC Traditional name: 2-bromo-N-(4-chloro-3-nitrophenyl)-2-phenylacetamide
• Synonyms: N1-(4-chloro-3-nitrophenyl)-2-bromo-2-phenylacetamide

Database IDs

• MDL Number: MFCD00124772
• PubChem SID: 162071314
• PubChem CID: 2781633

CALCULATED PROPERTIES

• Acid pKa: 12.820171
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4142537
• LogD (pH = 7.4): 4.414252
• Log P: 4.4142537
• Molar Refractivity: 85.1451 cm^3
• Polarizability: 31.41827 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true