2-[4-fluoro-2-(trifluoromethyl)phenyl]-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 523589
• 分子式: C15H12F4N2O
• 平均质量: 312.2621928
• 单一同位素质量: 312.08857589
• SMILES: c1(c(c2c(C(F)(F)F)cc(cc2)F)nccc1)C(=O)N(C)C
• Canonical SMILES: Fc1ccc(c(c1)C(F)(F)F)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C15H12F4N2O/c1-21(2)14(22)11-4-3-7-20-13(11)10-6-5-9(16)8-12(10)15(17,18)19/h3-8H,1-2H3
• InChIKey: RGBYPDQLFMIDLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.106379
• LogD (pH = 7.4): 3.1071818
• Log P: 3.107192
• 摩尔折射率: 73.7272 cm^3
• 极化性: 27.669851 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.86
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3