4-bromo-N-cyclohexylbenzamide

• ChemBase ID: 75632
• Molecular Formular: C13H16BrNO
• Molecular Mass: 282.17624
• Monoisotopic Mass: 281.04152614
• SMILES: N(C1CCCCC1)C(=O)c1ccc(cc1)Br
• Canonical SMILES: O=C(c1ccc(cc1)Br)NC1CCCCC1
• InChI: InChI=1S/C13H16BrNO/c14-11-8-6-10(7-9-11)13(16)15-12-4-2-1-3-5-12/h6-9,12H,1-5H2,(H,15,16)
• InChIKey: DGWYSLFXFNWAMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-cyclohexylbenzamide
• IUPAC Traditional name: 4-bromo-N-cyclohexylbenzamide
• Synonyms: 4-Bromo-N-cyclohexylbenzamide

Database IDs

• CAS Number: 223553-87-5
• MDL Number: MFCD00451750
• PubChem SID: 162040550
• PubChem CID: 768944

CALCULATED PROPERTIES

• Acid pKa: 14.886849
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6155841
• LogD (pH = 7.4): 3.6155853
• Log P: 3.6155853
• Molar Refractivity: 68.6701 cm^3
• Polarizability: 26.233915 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant