2-[2-(2,3,4-trifluorophenyl)phenoxy]ethan-1-ol

• ChemBase编号: 6219
• 分子式: C14H11F3O2
• 平均质量: 268.2311496
• 单一同位素质量: 268.07111425
• SMILES: c1c(c(c(F)c(c2c(cccc2)OCCO)c1)F)F
• Canonical SMILES: OCCOc1ccccc1c1ccc(c(c1F)F)F
• InChI: InChI=1S/C14H11F3O2/c15-11-6-5-10(13(16)14(11)17)9-3-1-2-4-12(9)19-8-7-18/h1-6,18H,7-8H2
• InChIKey: AGXPXFPIOHNDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2,3,4-trifluorophenyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[2-(2,3,4-trifluorophenyl)phenoxy]ethanol
• 别名: 2-[(2',3',4'-TRIFLUOROBIPHENYL-2-YL)OXY]ETHANOL

登记号

• PubChem SID: 99445082; 160969644
• PubChem CID: 46937163

理论计算性质

JChem

• Acid pKa: 15.102132
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2008038
• LogD (pH = 7.4): 3.2008038
• Log P: 3.2008038
• 摩尔折射率: 64.5989 cm^3
• 极化性: 25.29437 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.04
• LOG S: -3.96
• 溶解度: 2.97e-02 g/l

详细说明

DrugBank - DB08611

Drug information: experimental