2-bromo-N-[(2-chlorophenyl)methyl]butanamide

• ChemBase ID: 35711
• Molecular Formular: C11H13BrClNO
• Molecular Mass: 290.58402
• Monoisotopic Mass: 288.98690372
• SMILES: C(=O)(NCc1c(Cl)cccc1)C(Br)CC
• Canonical SMILES: CCC(C(=O)NCc1ccccc1Cl)Br
• InChI: InChI=1S/C11H13BrClNO/c1-2-9(12)11(15)14-7-8-5-3-4-6-10(8)13/h3-6,9H,2,7H2,1H3,(H,14,15)
• InChIKey: JBIIAYPILKRDLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[(2-chlorophenyl)methyl]butanamide
• IUPAC Traditional name: 2-bromo-N-[(2-chlorophenyl)methyl]butanamide
• Synonyms: 2-Bromo-N-(2-chlorobenzyl)butanamide

Database IDs

• MDL Number: MFCD12027354
• PubChem SID: 160999018
• PubChem CID: 15713700

CALCULATED PROPERTIES

• Acid pKa: 12.277131
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3360312
• LogD (pH = 7.4): 3.3360262
• Log P: 3.3360312
• Molar Refractivity: 65.5346 cm^3
• Polarizability: 25.3648 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false