2-(2,3-dimethoxyphenyl)-4-(trifluoromethyl)pyridine

• ChemBase编号: 366484
• 分子式: C14H12F3NO2
• 平均质量: 283.2457896
• 单一同位素质量: 283.08201329
• SMILES: C(c1cc(c2c(c(OC)ccc2)OC)ncc1)(F)(F)F
• Canonical SMILES: COc1cccc(c1OC)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H12F3NO2/c1-19-12-5-3-4-10(13(12)20-2)11-8-9(6-7-18-11)14(15,16)17/h3-8H,1-2H3
• InChIKey: FADMBWKMYXCHBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3481603
• LogD (pH = 7.4): 3.3511171
• Log P: 3.351155
• 摩尔折射率: 67.5654 cm^3
• 极化性: 26.422638 Å^3
• 极化表面积: 31.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.78
• 极化表面积: 31.35 Å^2
• 可自由旋转的化学键: 3