2-bromo-N-cyclohexyl-3-methylbutanamide

• ChemBase ID: 254244
• Molecular Formular: C11H20BrNO
• Molecular Mass: 262.1866
• Monoisotopic Mass: 261.07282627
• SMILES: C(=O)(NC1CCCCC1)C(Br)C(C)C
• Canonical SMILES: BrC(C(=O)NC1CCCCC1)C(C)C
• InChI: InChI=1S/C11H20BrNO/c1-8(2)10(12)11(14)13-9-6-4-3-5-7-9/h8-10H,3-7H2,1-2H3,(H,13,14)
• InChIKey: ZKRGSPYOITYVDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-cyclohexyl-3-methylbutanamide
• IUPAC Traditional name: 2-bromo-N-cyclohexyl-3-methylbutanamide
• Synonyms: 2-bromo-N-cyclohexyl-3-methylbutanamide

Database IDs

• MDL Number: MFCD01070299
• PubChem SID: 164310154
• PubChem CID: 15437231

CALCULATED PROPERTIES

• Acid pKa: 13.484561
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1717567
• LogD (pH = 7.4): 3.1717565
• Log P: 3.1717567
• Molar Refractivity: 61.603 cm^3
• Polarizability: 24.168697 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 3.163

Product Information

• Purity: 95%