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

• ChemBase编号: 537882
• 分子式: C13H10F3NO
• 平均质量: 253.2198096
• 单一同位素质量: 253.07144861
• SMILES: C(c1cc(ncc1)c1ccc(cc1)CO)(F)(F)F
• Canonical SMILES: OCc1ccc(cc1)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H10F3NO/c14-13(15,16)11-5-6-17-12(7-11)10-3-1-9(8-18)2-4-10/h1-7,18H,8H2
• InChIKey: BPPNOQMOTIUMBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.8991477
• 摩尔折射率: 61.4549 cm^3
• 极化性: 23.803776 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
• Acid pKa: 14.946803
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8797877
• LogD (pH = 7.4): 2.8988981

Provided by Chembridge

• Log P: 2.73
• LOG S: -3.38
• 极化表面积: 33.12 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1