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

• ChemBase ID: 35698
• Molecular Formular: C11H13BrClNO
• Molecular Mass: 290.58402
• Monoisotopic Mass: 288.98690372
• SMILES: N(C(=O)C(Br)CC)c1c(c(Cl)ccc1)C
• Canonical SMILES: Cc1c(NC(=O)C(CC)Br)cccc1Cl
• InChI: InChI=1S/C11H13BrClNO/c1-3-8(12)11(15)14-10-6-4-5-9(13)7(10)2/h4-6,8H,3H2,1-2H3,(H,14,15)
• InChIKey: ULVZKBBHUYBRTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00096121
• PubChem SID: 160999005
• PubChem CID: 5084375

CALCULATED PROPERTIES

• Acid pKa: 13.399043
• 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: 25.284061 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false