2-(trifluoromethyl)-6-(2,3,4-trimethoxyphenyl)pyridine

• ChemBase编号: 692580
• 分子式: C15H14F3NO3
• 平均质量: 313.2717696
• 单一同位素质量: 313.09257797
• SMILES: c1(c(c(c(cc1)OC)OC)OC)c1nc(C(F)(F)F)ccc1
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C15H14F3NO3/c1-20-11-8-7-9(13(21-2)14(11)22-3)10-5-4-6-12(19-10)15(16,17)18/h4-8H,1-3H3
• InChIKey: VXFMYXWBEWNCOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(trifluoromethyl)-6-(2,3,4-trimethoxyphenyl)pyridine
• IUPAC传统名: 2-(trifluoromethyl)-6-(2,3,4-trimethoxyphenyl)pyridine
• 别名: 2-(trifluoromethyl)-6-(2,3,4-trimethoxyphenyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5793326
• LogD (pH = 7.4): 3.579334
• Log P: 3.579334
• 摩尔折射率: 73.6566 cm^3
• 极化性: 28.982458 Å^3
• 极化表面积: 40.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.0
• 极化表面积: 40.58 Å^2
• 可自由旋转的化学键: 5