2-bromo-N-(butan-2-yl)acetamide

• ChemBase ID: 32314
• Molecular Formular: C6H12BrNO
• Molecular Mass: 194.06958
• Monoisotopic Mass: 193.01022601
• SMILES: C(=O)(NC(CC)C)CBr
• Canonical SMILES: CCC(NC(=O)CBr)C
• InChI: InChI=1S/C6H12BrNO/c1-3-5(2)8-6(9)4-7/h5H,3-4H2,1-2H3,(H,8,9)
• InChIKey: CNNSAWYIUWTCBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(butan-2-yl)acetamide
• IUPAC Traditional name: 2-bromo-N-(sec-butyl)acetamide
• Synonyms: 2-Bromo-N-(sec-butyl)acetamide

Database IDs

• MDL Number: MFCD12026595
• PubChem SID: 160995621
• PubChem CID: 247181

CALCULATED PROPERTIES

• Acid pKa: 13.289431
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2121322
• LogD (pH = 7.4): 1.2121317
• Log P: 1.2121322
• Molar Refractivity: 40.7907 cm^3
• Polarizability: 15.81277 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