2-chloro-N-(4-cyclohexylphenyl)acetamide

• ChemBase ID: 84675
• Molecular Formular: C14H18ClNO
• Molecular Mass: 251.75182
• Monoisotopic Mass: 251.10769188
• SMILES: N(c1ccc(cc1)C1CCCCC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C14H18ClNO/c15-10-14(17)16-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H,16,17)
• InChIKey: DWFHEAGINSXBON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-cyclohexylphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-cyclohexylphenyl)acetamide
• Synonyms: 2-Chloro-N-(4-cyclohexylphenyl)acetamide; N-(Chloroacetyl)-4-cyclohexylaniline

Database IDs

• MDL Number: MFCD00729082
• PubChem SID: 162071791
• PubChem CID: 2794845

CALCULATED PROPERTIES

• Acid pKa: 13.712525
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.863289
• LogD (pH = 7.4): 3.863289
• Log P: 3.863289
• Molar Refractivity: 71.8658 cm^3
• Polarizability: 27.26602 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant