2-bromo-N,3,3-trimethylbutanamide

• ChemBase ID: 85111
• Molecular Formular: C7H14BrNO
• Molecular Mass: 208.09616
• Monoisotopic Mass: 207.02587607
• SMILES: O=C(C(C(C)(C)C)Br)NC
• Canonical SMILES: CNC(=O)C(C(C)(C)C)Br
• InChI: InChI=1S/C7H14BrNO/c1-7(2,3)5(8)6(10)9-4/h5H,1-4H3,(H,9,10)
• InChIKey: GMQFDBJCQPEPSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N,3,3-trimethylbutanamide
• IUPAC Traditional name: 2-bromo-N,3,3-trimethylbutanamide
• Synonyms: N1,3,3-trimethyl-2-bromobutanamide

Database IDs

• MDL Number: MFCD00239273
• PubChem SID: 162072227
• PubChem CID: 2795135

CALCULATED PROPERTIES

• Acid pKa: 13.552955
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7504871
• LogD (pH = 7.4): 1.7504869
• Log P: 1.7504871
• Molar Refractivity: 44.9869 cm^3
• Polarizability: 17.615847 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true