{2-[3-(trifluoromethyl)phenyl]pyridin-4-yl}methanol

• ChemBase编号: 458685
• 分子式: C13H10F3NO
• 平均质量: 253.2198096
• 单一同位素质量: 253.07144861
• SMILES: C(c1cc(c2nccc(c2)CO)ccc1)(F)(F)F
• Canonical SMILES: OCc1ccnc(c1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H10F3NO/c14-13(15,16)11-3-1-2-10(7-11)12-6-9(8-18)4-5-17-12/h1-7,18H,8H2
• InChIKey: KNJGYDXCORMXOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[3-(trifluoromethyl)phenyl]pyridin-4-yl}methanol
• IUPAC传统名: {2-[3-(trifluoromethyl)phenyl]pyridin-4-yl}methanol
• 别名: {2-[3-(trifluoromethyl)phenyl]pyridin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.7831955
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8749795
• LogD (pH = 7.4): 2.8988345
• Log P: 2.8991477
• 摩尔折射率: 61.4549 cm^3
• 极化性: 23.803953 Å^3
• 极化表面积: 33.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.28
• 极化表面积: 33.12 Å^2
• 可自由旋转的化学键: 2