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

• ChemBase编号: 807024
• 分子式: C14H18F3NO2
• 平均质量: 289.2934296
• 单一同位素质量: 289.12896348
• SMILES: N[C@H](C(F)(F)F)c1c(cccc1)CCC1OCCCO1
• Canonical SMILES: N[C@H](C(F)(F)F)c1ccccc1CCC1OCCCO1
• InChI: InChI=1S/C14H18F3NO2/c15-14(16,17)13(18)11-5-2-1-4-10(11)6-7-12-19-8-3-9-20-12/h1-2,4-5,12-13H,3,6-9,18H2/t13-/m0/s1
• InChIKey: LICOZQQSYPPBFD-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.576888
• LogD (pH = 7.4): 2.660345
• Log P: 2.66152
• 摩尔折射率: 69.3627 cm^3
• 极化性: 26.430618 Å^3
• 极化表面积: 44.48 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%