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

• ChemBase编号: 737785
• 分子式: C15H12F3NO
• 平均质量: 279.2570896
• 单一同位素质量: 279.08709867
• SMILES: C(c1ccc(/C=C/c2nccc(c2)CO)cc1)(F)(F)F
• Canonical SMILES: OCc1ccnc(c1)/C=C/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H12F3NO/c16-15(17,18)13-4-1-11(2-5-13)3-6-14-9-12(10-20)7-8-19-14/h1-9,20H,10H2/b6-3+
• InChIKey: TTWHXZIQGQZSKN-ZZXKWVIFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.79566
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3932168
• LogD (pH = 7.4): 3.4389563
• Log P: 3.4395742
• 摩尔折射率: 71.6984 cm^3
• 极化性: 26.069376 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.0
• 极化表面积: 33.12 Å^2
• 可自由旋转的化学键: 4