2-chloro-N-[1-(4-phenylphenyl)ethyl]acetamide

• ChemBase ID: 235270
• Molecular Formular: C16H16ClNO
• Molecular Mass: 273.75734
• Monoisotopic Mass: 273.09204182
• SMILES: N(C(=O)CCl)C(c1ccc(cc1)c1ccccc1)C
• Canonical SMILES: ClCC(=O)NC(c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C16H16ClNO/c1-12(18-16(19)11-17)13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,18,19)
• InChIKey: MHSGVKKZQICGLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(4-phenylphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[1-(4-phenylphenyl)ethyl]acetamide
• Synonyms: N-[1-(1,1'-biphenyl-4-yl)ethyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD06357866
• PubChem SID: 164291180
• PubChem CID: 3772094

CALCULATED PROPERTIES

• Acid pKa: 12.483458
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.519005
• LogD (pH = 7.4): 3.519002
• Log P: 3.519005
• Molar Refractivity: 78.2834 cm^3
• Polarizability: 31.684866 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.76

Product Information

• Purity: 95%