N-(4-chlorophenyl)cyclohexanecarboxamide

• ChemBase ID: 294814
• Molecular Formular: C13H16ClNO
• Molecular Mass: 237.72524
• Monoisotopic Mass: 237.09204182
• SMILES: O=C(C1CCCCC1)Nc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCCCC1)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C13H16ClNO/c14-11-6-8-12(9-7-11)15-13(16)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,15,16)
• InChIKey: RVJKIPFPMXENNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)cyclohexanecarboxamide
• IUPAC Traditional name: N-(4-chlorophenyl)cyclohexanecarboxamide
• Synonyms: N-(4-Chlorophenyl)cyclohexanecarboxamide

Database IDs

• CAS Number: 142810-49-9
• MDL Number: MFCDN/AN/A448186
• PubChem SID: 180680345
• PubChem CID: 849010

CALCULATED PROPERTIES

• Acid pKa: 13.982829
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.928503
• LogD (pH = 7.4): 3.928503
• Log P: 3.928503
• Molar Refractivity: 66.928 cm^3
• Polarizability: 25.545881 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%