3-(3-acetyl-2-fluorophenyl)-N,N-dimethylbenzamide

• ChemBase ID: 844242
• Molecular Formular: C17H16FNO2
• Molecular Mass: 285.3128432
• Monoisotopic Mass: 285.11650698
• SMILES: c1(c(C(=O)C)cccc1c1cc(C(=O)N(C)C)ccc1)F
• Canonical SMILES: CN(C(=O)c1cccc(c1)c1cccc(c1F)C(=O)C)C
• InChI: InChI=1S/C17H16FNO2/c1-11(20)14-8-5-9-15(16(14)18)12-6-4-7-13(10-12)17(21)19(2)3/h4-10H,1-3H3
• InChIKey: AHCDOTGXZOTXTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-acetyl-2-fluorophenyl)-N,N-dimethylbenzamide
• IUPAC Traditional name: 3-(3-acetyl-2-fluorophenyl)-N,N-dimethylbenzamide
• Synonyms: 3'-acetyl-2'-fluoro-N,N-dimethylbiphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.246788
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.618813
• LogD (pH = 7.4): 2.618813
• Log P: 2.618813
• Molar Refractivity: 80.6852 cm^3
• Polarizability: 31.174364 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.72
• LOG S: -2.75
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3