2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-(methanesulfonylmethyl)pyridine

• ChemBase编号: 775173
• 分子式: C14H11F4NO2S
• 平均质量: 333.3012528
• 单一同位素质量: 333.04466248
• SMILES: c1(C(F)(F)F)c(c2ncc(CS(=O)(=O)C)cc2)ccc(c1)F
• Canonical SMILES: Fc1ccc(c(c1)C(F)(F)F)c1ccc(cn1)CS(=O)(=O)C
• InChI: InChI=1S/C14H11F4NO2S/c1-22(20,21)8-9-2-5-13(19-7-9)11-4-3-10(15)6-12(11)14(16,17)18/h2-7H,8H2,1H3
• InChIKey: YWXLMUDAJWTGPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-(methanesulfonylmethyl)pyridine
• IUPAC传统名: 2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-(methanesulfonylmethyl)pyridine
• 别名: 2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(methylsulfonyl)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 17.928518
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4072492
• LogD (pH = 7.4): 2.4115887
• Log P: 2.4116442
• 摩尔折射率: 73.86 cm^3
• 极化性: 29.049114 Å^3
• 极化表面积: 47.03 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: 1.85
• LOG S: -3.21
• 极化表面积: 47.03 Å^2
• 可自由旋转的化学键: 4