2-bromo-N-tert-butylbutanamide

• ChemBase ID: 307837
• Molecular Formular: C8H16BrNO
• Molecular Mass: 222.12274
• Monoisotopic Mass: 221.04152614
• SMILES: C(=O)(NC(C)(C)C)C(Br)CC
• Canonical SMILES: CCC(C(=O)NC(C)(C)C)Br
• InChI: InChI=1S/C8H16BrNO/c1-5-6(9)7(11)10-8(2,3)4/h6H,5H2,1-4H3,(H,10,11)
• InChIKey: DCTDIBXHVGIXFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-tert-butylbutanamide
• IUPAC Traditional name: 2-bromo-N-tert-butylbutanamide
• Synonyms: 2-bromo-N-(tert-butyl)butanamide

Database IDs

• CAS Number: 95904-25-9
• MDL Number: MFCD00297061

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0614731
• LogD (pH = 7.4): 2.0614727
• Log P: 2.0614731
• Molar Refractivity: 49.9228 cm^3
• Polarizability: 19.42315 Å^3
• Polar Surface Area: 29.1 Å^2