2-phenyl-2-[2-(trifluoromethyl)phenoxy]ethan-1-amine

• ChemBase编号: 808887
• 分子式: C15H14F3NO
• 平均质量: 281.2729696
• 单一同位素质量: 281.10274873
• SMILES: NCC(Oc1c(cccc1)C(F)(F)F)c1ccccc1
• Canonical SMILES: NCC(c1ccccc1)Oc1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H14F3NO/c16-15(17,18)12-8-4-5-9-13(12)20-14(10-19)11-6-2-1-3-7-11/h1-9,14H,10,19H2
• InChIKey: HEPYQMWVBZUHFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-2-[2-(trifluoromethyl)phenoxy]ethan-1-amine
• IUPAC传统名: 2-phenyl-2-[2-(trifluoromethyl)phenoxy]ethanamine
• 别名: 2-PHENYL-2-(2-TRIFLUOROMETHYL-PHENOXY)-ETHYLAMINE

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7742149
• LogD (pH = 7.4): 2.0829265
• Log P: 3.6806793
• 摩尔折射率: 70.7275 cm^3
• 极化性: 26.784811 Å^3
• 极化表面积: 35.25 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%