3-(2-chloro-4-fluorophenyl)-4-methylbenzamide

• ChemBase ID: 656653
• Molecular Formular: C14H11ClFNO
• Molecular Mass: 263.6946432
• Monoisotopic Mass: 263.05131988
• SMILES: c1(c2c(cc(cc2)F)Cl)cc(C(=O)N)ccc1C
• Canonical SMILES: Fc1ccc(c(c1)Cl)c1cc(ccc1C)C(=O)N
• InChI: InChI=1S/C14H11ClFNO/c1-8-2-3-9(14(17)18)6-12(8)11-5-4-10(16)7-13(11)15/h2-7H,1H3,(H2,17,18)
• InChIKey: LIKOFAIEWKGPRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-4-fluorophenyl)-4-methylbenzamide
• IUPAC Traditional name: 3-(2-chloro-4-fluorophenyl)-4-methylbenzamide
• Synonyms: 2'-chloro-4'-fluoro-6-methylbiphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.848432
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.731279
• LogD (pH = 7.4): 3.7312794
• Log P: 3.7312794
• Molar Refractivity: 70.335 cm^3
• Polarizability: 27.393078 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 2.93
• LOG S: -3.63
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2