1-{2-[2-(1,3-dioxan-2-yl)ethyl]phenyl}-2,2,2-trifluoroethan-1-one

• ChemBase编号: 813468
• 分子式: C14H15F3O3
• 平均质量: 288.2623096
• 单一同位素质量: 288.097329
• SMILES: C(=O)(C(F)(F)F)c1c(cccc1)CCC1OCCCO1
• Canonical SMILES: O=C(C(F)(F)F)c1ccccc1CCC1OCCCO1
• InChI: InChI=1S/C14H15F3O3/c15-14(16,17)13(18)11-5-2-1-4-10(11)6-7-12-19-8-3-9-20-12/h1-2,4-5,12H,3,6-9H2
• InChIKey: IPNVVKFKJWDSBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(1,3-dioxan-2-yl)ethyl]phenyl}-2,2,2-trifluoroethan-1-one
• IUPAC传统名: 1-{2-[2-(1,3-dioxan-2-yl)ethyl]phenyl}-2,2,2-trifluoroethanone
• 别名: 1-[2-(2-[1,3]DIOXAN-2-YL-ETHYL)-PHENYL]-2,2,2-TRIFLUORO-ETHANONE

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2108645
• LogD (pH = 7.4): 3.2108645
• Log P: 3.2108645
• 摩尔折射率: 67.182 cm^3
• 极化性: 25.057178 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%