2-bromo-N-(3,4-dichlorophenyl)butanamide

• ChemBase ID: 72386
• Molecular Formular: C10H10BrCl2NO
• Molecular Mass: 311.0025
• Monoisotopic Mass: 308.93228131
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)Cl)C(Br)CC
• Canonical SMILES: CCC(C(=O)Nc1ccc(c(c1)Cl)Cl)Br
• InChI: InChI=1S/C10H10BrCl2NO/c1-2-7(11)10(15)14-6-3-4-8(12)9(13)5-6/h3-5,7H,2H2,1H3,(H,14,15)
• InChIKey: NQNRIFVEKSFDMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104166
• PubChem CID: 62854806

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.255449
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2331715
• LogD (pH = 7.4): 4.2331705
• Log P: 4.2331715
• Molar Refractivity: 67.2852 cm^3
• Polarizability: 25.542727 Å^3
• Polar Surface Area: 29.1 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT