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

• ChemBase编号: 808837
• 分子式: C10H9F6NO2
• 平均质量: 289.1743792
• 单一同位素质量: 289.05374785
• SMILES: NCC(C(F)(F)F)Oc1cc(ccc1)OC(F)(F)F
• Canonical SMILES: NCC(C(F)(F)F)Oc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C10H9F6NO2/c11-9(12,13)8(5-17)18-6-2-1-3-7(4-6)19-10(14,15)16/h1-4,8H,5,17H2
• InChIKey: BKLQKFQYNYNJLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 18.86918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5496871
• LogD (pH = 7.4): 1.8346207
• Log P: 3.4645658
• 摩尔折射率: 48.6616 cm^3
• 极化性: 19.781013 Å^3
• 极化表面积: 44.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%