2,4-bis(2,4-difluorophenyl)pentane-2,4-diol

• ChemBase编号: 162271
• 分子式: C17H16F4O2
• 平均质量: 328.3013528
• 单一同位素质量: 328.10864263
• SMILES: c1c(ccc(c1F)C(O)(CC(O)(c1ccc(cc1F)F)C)C)F
• Canonical SMILES: Fc1ccc(c(c1)F)C(CC(c1ccc(cc1F)F)(O)C)(O)C
• InChI: InChI=1S/C17H16F4O2/c1-16(22,12-5-3-10(18)7-14(12)20)9-17(2,23)13-6-4-11(19)8-15(13)21/h3-8,22-23H,9H2,1-2H3
• InChIKey: BUIQPLVQIGSHGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-bis(2,4-difluorophenyl)pentane-2,4-diol
• IUPAC传统名: 2,4-bis(2,4-difluorophenyl)pentane-2,4-diol
• 别名: (2R,4R)-rel-2,4-Bis(2',4'-difluorophenyl)-2,4-dihydroxypentane

登记号

• PubChem SID: 162256406
• PubChem CID: 71314064

理论计算性质

• Acid pKa: 13.558606
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.551722
• LogD (pH = 7.4): 3.5517218
• Log P: 3.551722
• 摩尔折射率: 78.1266 cm^3
• 极化性: 29.223206 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - B426300

A byproduct of Posaconazole production.