2-bromo-N-cyclohexylbutanamide

• ChemBase ID: 35558
• Molecular Formular: C10H18BrNO
• Molecular Mass: 248.16002
• Monoisotopic Mass: 247.0571762
• SMILES: C(=O)(NC1CCCCC1)C(Br)CC
• Canonical SMILES: CCC(C(=O)NC1CCCCC1)Br
• InChI: InChI=1S/C10H18BrNO/c1-2-9(11)10(13)12-8-6-4-3-5-7-8/h8-9H,2-7H2,1H3,(H,12,13)
• InChIKey: SYUMGAJCRZWJBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-cyclohexylbutanamide
• IUPAC Traditional name: 2-bromo-N-cyclohexylbutanamide
• Synonyms: 2-Bromo-N-cyclohexylbutanamide

Database IDs

• CAS Number: 905810-22-2
• MDL Number: MFCD00297068
• PubChem SID: 160998865
• PubChem CID: 16481145

CALCULATED PROPERTIES

• Acid pKa: 13.412576
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.806784
• LogD (pH = 7.4): 2.8067837
• Log P: 2.806784
• Molar Refractivity: 57.1314 cm^3
• Polarizability: 22.35105 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