2-chloro-N-[(4-ethylphenyl)(3-fluorophenyl)methyl]acetamide

• ChemBase ID: 249531
• Molecular Formular: C17H17ClFNO
• Molecular Mass: 305.7743832
• Monoisotopic Mass: 305.09827007
• SMILES: C(NC(=O)CCl)(c1cc(F)ccc1)c1ccc(cc1)CC
• Canonical SMILES: ClCC(=O)NC(c1cccc(c1)F)c1ccc(cc1)CC
• InChI: InChI=1S/C17H17ClFNO/c1-2-12-6-8-13(9-7-12)17(20-16(21)11-18)14-4-3-5-15(19)10-14/h3-10,17H,2,11H2,1H3,(H,20,21)
• InChIKey: FPWPSXLKJAAIPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(4-ethylphenyl)(3-fluorophenyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(4-ethylphenyl)(3-fluorophenyl)methyl]acetamide
• Synonyms: 2-chloro-N-[(4-ethylphenyl)(3-fluorophenyl)methyl]acetamide

Database IDs

• MDL Number: MFCD06655882
• PubChem SID: 164305441
• PubChem CID: 4962459

CALCULATED PROPERTIES

• Acid pKa: 10.288414
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.340131
• LogD (pH = 7.4): 4.3396397
• Log P: 4.340137
• Molar Refractivity: 82.8698 cm^3
• Polarizability: 31.731272 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 4.082

Product Information

• Purity: 95%