bis(2,2,2-trifluoroethoxy)(2H3)benzoic acid

• ChemBase编号: 162432
• 分子式: C11H8F6O4
• 平均质量: 318.1692392
• 单一同位素质量: 318.03267806
• SMILES: c1c(cc(c(c1)OCC(F)(F)F)C(=O)O)OCC(F)(F)F
• Canonical SMILES: OC(=O)c1cc(ccc1OCC(F)(F)F)OCC(F)(F)F
• InChI: InChI=1S/C11H8F6O4/c12-10(13,14)4-20-6-1-2-8(7(3-6)9(18)19)21-5-11(15,16)17/h1-3H,4-5H2,(H,18,19)
• InChIKey: YPGYLCZBZKRYQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(2,2,2-trifluoroethoxy)(^2H₃)benzoic acid
• IUPAC传统名: bis(2,2,2-trifluoroethoxy)(^2H₃)benzoic acid
• 别名: Flecainide Acetate Impurity D-d3; 2,5-Bis(2,2,2-trifluoroethoxy)benzoic Acid-d3

登记号

• PubChem SID: 162256567
• PubChem CID: 71314115

理论计算性质

• Acid pKa: 3.4348392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1714556
• LogD (pH = 7.4): -0.16816394
• Log P: 3.2256787
• 摩尔折射率: 57.1408 cm^3
• 极化性: 20.896702 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B585487

Labelled Flecainide Acetate Impurity D;

参考文献

• Banitt, E., et al.: J. Med. Chem., 18, 1130 (1975)