N-ethyl-N-phenyl-4-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 96101
• 分子式: C15H13F3N2O
• 平均质量: 294.2717296
• 单一同位素质量: 294.09799771
• SMILES: N(c1ccccc1)(C(=O)c1c(ccnc1)C(F)(F)F)CC
• Canonical SMILES: CCN(C(=O)c1cnccc1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C15H13F3N2O/c1-2-20(11-6-4-3-5-7-11)14(21)12-10-19-9-8-13(12)15(16,17)18/h3-10H,2H2,1H3
• InChIKey: MIJGJOSKJIWOFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-phenyl-4-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-phenyl-4-(trifluoromethyl)pyridine-3-carboxamide
• 别名: N-ethyl-N-phenyl-4-(trifluoromethyl)nicotinamide

登记号

• MDL号: MFCD02090000
• PubChem SID: 162082750
• PubChem CID: 2780966

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9439795
• LogD (pH = 7.4): 2.946153
• Log P: 2.9461806
• 摩尔折射率: 73.2728 cm^3
• 极化性: 26.786686 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true