bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine

• ChemBase编号: 310555
• 分子式: C7H6F6N4O2
• 平均质量: 292.1385592
• 单一同位素质量: 292.03949477
• SMILES: n1c(nc(nc1OCC(F)(F)F)N)OCC(F)(F)F
• Canonical SMILES: Nc1nc(OCC(F)(F)F)nc(n1)OCC(F)(F)F
• InChI: InChI=1S/C7H6F6N4O2/c8-6(9,10)1-18-4-15-3(14)16-5(17-4)19-2-7(11,12)13/h1-2H2,(H2,14,15,16,17)
• InChIKey: BLRWOTDMVWVIHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
• IUPAC传统名: bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
• 别名: 4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine

登记号

• CAS号: 301211-00-7
• MDL号: MFCD00436870

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.65794
• LogD (pH = 7.4): 2.658013
• Log P: 2.658014
• 摩尔折射率: 50.8866 cm^3
• 极化性: 17.38693 Å^3
• 极化表面积: 83.15 Å^2