3-bromo-N-cyclohexylbenzamide

• ChemBase ID: 90167
• Molecular Formular: C13H16BrNO
• Molecular Mass: 282.17624
• Monoisotopic Mass: 281.04152614
• SMILES: N(C1CCCCC1)C(=O)c1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C13H16BrNO/c14-11-6-4-5-10(9-11)13(16)15-12-7-2-1-3-8-12/h4-6,9,12H,1-3,7-8H2,(H,15,16)
• InChIKey: VRUMXGVWUFXLAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-cyclohexylbenzamide
• IUPAC Traditional name: 3-bromo-N-cyclohexylbenzamide
• Synonyms: 3-Bromo-N-cyclohexylbenzamide

Database IDs

• CAS Number: 59507-55-0
• PubChem SID: 162077007
• PubChem CID: 2306322

CALCULATED PROPERTIES

• Acid pKa: 14.759262
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6155844
• LogD (pH = 7.4): 3.6155853
• Log P: 3.6155853
• Molar Refractivity: 68.6701 cm^3
• Polarizability: 26.234121 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-168°C°C

Safety Information

• Storage Warning: Irritant/Keep Cold