3-bromo-N-(4-bromo-3-methylphenyl)propanamide

• ChemBase ID: 84134
• Molecular Formular: C10H11Br2NO
• Molecular Mass: 321.00844
• Monoisotopic Mass: 318.92073798
• SMILES: N(c1ccc(c(c1)C)Br)C(=O)CCBr
• Canonical SMILES: BrCCC(=O)Nc1ccc(c(c1)C)Br
• InChI: InChI=1S/C10H11Br2NO/c1-7-6-8(2-3-9(7)12)13-10(14)4-5-11/h2-3,6H,4-5H2,1H3,(H,13,14)
• InChIKey: LNNYEGTVHBLUSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-(4-bromo-3-methylphenyl)propanamide
• IUPAC Traditional name: 3-bromo-N-(4-bromo-3-methylphenyl)propanamide
• Synonyms: N1-(4-bromo-3-methylphenyl)-3-bromopropanamide

Database IDs

• MDL Number: MFCD00124379
• PubChem SID: 162071250
• PubChem CID: 2781504

CALCULATED PROPERTIES

• Acid pKa: 14.119714
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.452982
• LogD (pH = 7.4): 3.452982
• Log P: 3.452982
• Molar Refractivity: 66.0211 cm^3
• Polarizability: 24.52941 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true