{6-[3,5-bis(trifluoromethyl)phenyl]pyridin-3-yl}methanol

• ChemBase编号: 811702
• 分子式: C14H9F6NO
• 平均质量: 321.2177792
• 单一同位素质量: 321.05883323
• SMILES: C(O)c1cnc(cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: OCc1ccc(nc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H9F6NO/c15-13(16,17)10-3-9(4-11(5-10)14(18,19)20)12-2-1-8(7-22)6-21-12/h1-6,22H,7H2
• InChIKey: LVUHVMNLPCTNIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {6-[3,5-bis(trifluoromethyl)phenyl]pyridin-3-yl}methanol
• IUPAC传统名: {6-[3,5-bis(trifluoromethyl)phenyl]pyridin-3-yl}methanol
• 别名: (6-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]PYRIDIN-3-YL)METHANOL

理论计算性质

• Acid pKa: 14.702286
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7663012
• LogD (pH = 7.4): 3.7768598
• Log P: 3.7769964
• 摩尔折射率: 67.4286 cm^3
• 极化性: 25.183817 Å^3
• 极化表面积: 33.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%