2-bromo-N-(4-bromo-3-chlorophenyl)propanamide

• ChemBase ID: 78621
• Molecular Formular: C9H8Br2ClNO
• Molecular Mass: 341.42692
• Monoisotopic Mass: 338.86611556
• SMILES: N(c1ccc(c(c1)Cl)Br)C(=O)C(Br)C
• Canonical SMILES: O=C(C(Br)C)Nc1ccc(c(c1)Cl)Br
• InChI: InChI=1S/C9H8Br2ClNO/c1-5(10)9(14)13-6-2-3-7(11)8(12)4-6/h2-5H,1H3,(H,13,14)
• InChIKey: CBEUFZMWVYJTDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(4-bromo-3-chlorophenyl)propanamide
• IUPAC Traditional name: 2-bromo-N-(4-bromo-3-chlorophenyl)propanamide
• Synonyms: 2-bromo-N-(4-bromo-3-chlorophenyl)propanamide

Database IDs

• MDL Number: MFCD01311974
• PubChem SID: 162043384
• PubChem CID: 2774057

CALCULATED PROPERTIES

• Acid pKa: 13.200811
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8753567
• LogD (pH = 7.4): 3.8753562
• Log P: 3.875357
• Molar Refractivity: 65.5792 cm^3
• Polarizability: 24.829042 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true