3,3,3-trifluoro-2-[3-(trifluoromethyl)phenoxy]propan-1-amine

• ChemBase编号: 808840
• 分子式: C10H9F6NO
• 平均质量: 273.1749792
• 单一同位素质量: 273.05883323
• SMILES: NCC(C(F)(F)F)Oc1cc(ccc1)C(F)(F)F
• Canonical SMILES: NCC(C(F)(F)F)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H9F6NO/c11-9(12,13)6-2-1-3-7(4-6)18-8(5-17)10(14,15)16/h1-4,8H,5,17H2
• InChIKey: QDCBQYXVHAGYMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-2-[3-(trifluoromethyl)phenoxy]propan-1-amine
• IUPAC传统名: 3,3,3-trifluoro-2-[3-(trifluoromethyl)phenoxy]propan-1-amine
• 别名: 3,3,3-TRIFLUORO-2-(3-TRIFLUOROMETHYL-PHENOXY)-PROPYLAMINE

理论计算性质

• Acid pKa: 18.869213
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.0035761208
• LogD (pH = 7.4): 1.2813572
• Log P: 2.9113026
• 摩尔折射率: 51.565 cm^3
• 极化性: 18.963963 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%