[2,8-bis(trifluoromethyl)quinolin-4-yl](pyridin-2-yl)methanol

• ChemBase编号: 812462
• 分子式: C17H10F6N2O
• 平均质量: 372.2645192
• 单一同位素质量: 372.06973227
• SMILES: C(O)(c1ncccc1)c1c2c(c(ccc2)C(F)(F)F)nc(c1)C(F)(F)F
• Canonical SMILES: OC(c1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C17H10F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h1-8,15,26H
• InChIKey: LUDFDSXDVJABBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,8-bis(trifluoromethyl)quinolin-4-yl](pyridin-2-yl)methanol
• IUPAC传统名: [2,8-bis(trifluoromethyl)quinolin-4-yl](pyridin-2-yl)methanol
• 别名: (2,8-BIS-TRIFLUOROMETHYL-QUINOLIN-4-YL)-PYRIDIN-2-YL-METHANOL

登记号

• CAS号: 68496-04-8

理论计算性质

• Acid pKa: 12.980995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2838616
• LogD (pH = 7.4): 4.3050485
• Log P: 4.305327
• 摩尔折射率: 80.0494 cm^3
• 极化性: 30.377678 Å^3
• 极化表面积: 46.01 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%