2-bromo-3,3-dimethylbutanamide

• ChemBase ID: 249001
• Molecular Formular: C6H12BrNO
• Molecular Mass: 194.06958
• Monoisotopic Mass: 193.01022601
• SMILES: C(=O)(C(C(C)(C)C)Br)N
• Canonical SMILES: BrC(C(C)(C)C)C(=O)N
• InChI: InChI=1S/C6H12BrNO/c1-6(2,3)4(7)5(8)9/h4H,1-3H3,(H2,8,9)
• InChIKey: PLXPZSSUCGOIHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,3-dimethylbutanamide
• IUPAC Traditional name: 2-bromo-3,3-dimethylbutanamide
• Synonyms: 2-bromo-3,3-dimethylbutanamide

Database IDs

• MDL Number: MFCD00068787
• PubChem SID: 164304911
• PubChem CID: 3015203

CALCULATED PROPERTIES

• Acid pKa: 13.8817425
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.526811
• LogD (pH = 7.4): 1.5268112
• Log P: 1.526811
• Molar Refractivity: 40.0902 cm^3
• Polarizability: 15.81471 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 1.495

Product Information

• Purity: 95%