2-chloro-N-cyclohexyl-N-phenylacetamide

• ChemBase ID: 84777
• Molecular Formular: C14H18ClNO
• Molecular Mass: 251.75182
• Monoisotopic Mass: 251.10769188
• SMILES: N(c1ccccc1)(C1CCCCC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N(c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C14H18ClNO/c15-11-14(17)16(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2
• InChIKey: WDAVIQBJLVXQGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-cyclohexyl-N-phenylacetamide
• IUPAC Traditional name: 2-chloro-N-cyclohexyl-N-phenylacetamide
• Synonyms: 2-chloro-N-cyclohexyl-N-phenylacetamide

Database IDs

• CAS Number: 100721-33-3
• MDL Number: MFCD01566907
• PubChem SID: 162071893
• PubChem CID: 2794916

CALCULATED PROPERTIES

• Acid pKa: 16.766827
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4116366
• LogD (pH = 7.4): 3.4116366
• Log P: 3.4116366
• Molar Refractivity: 69.8043 cm^3
• Polarizability: 27.344086 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.751

Product Information

• Purity: 95%