2-bromo-N-(3-chloro-4-methylphenyl)butanamide

• ChemBase ID: 72392
• Molecular Formular: C11H13BrClNO
• Molecular Mass: 290.58402
• Monoisotopic Mass: 288.98690372
• SMILES: C(=O)(Nc1cc(c(cc1)C)Cl)C(Br)CC
• Canonical SMILES: CCC(C(=O)Nc1ccc(c(c1)Cl)C)Br
• InChI: InChI=1S/C11H13BrClNO/c1-3-9(12)11(15)14-8-5-4-7(2)10(13)6-8/h4-6,9H,3H2,1-2H3,(H,14,15)
• InChIKey: MZLZUGVCVSLWEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(3-chloro-4-methylphenyl)butanamide
• IUPAC Traditional name: 2-bromo-N-(3-chloro-4-methylphenyl)butanamide
• Synonyms: 2-Bromo-N-(3-chloro-4-methylphenyl)butanamide

Database IDs

• PubChem SID: 162104170
• PubChem CID: 4152952

CALCULATED PROPERTIES

• Acid pKa: 13.560901
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.142548
• LogD (pH = 7.4): 4.1425476
• Log P: 4.142548
• Molar Refractivity: 67.5216 cm^3
• Polarizability: 25.283625 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT