2-N-methyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

• ChemBase编号: 310556
• 分子式: C6H8F3N5O
• 平均质量: 223.1558296
• 单一同位素质量: 223.06809456
• SMILES: n1c(nc(nc1NC)N)OCC(F)(F)F
• Canonical SMILES: CNc1nc(OCC(F)(F)F)nc(n1)N
• InChI: InChI=1S/C6H8F3N5O/c1-11-4-12-3(10)13-5(14-4)15-2-6(7,8)9/h2H2,1H3,(H3,10,11,12,13,14)
• InChIKey: JNLDCQPAUYHHTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-N-methyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
• IUPAC传统名: 2-N-methyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
• 别名: N-methyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

登记号

• CAS号: 101988-70-9
• MDL号: MFCD00452913

理论计算性质

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1904929
• LogD (pH = 7.4): 1.3312335
• Log P: 1.3333672
• 摩尔折射率: 49.1671 cm^3
• 极化性: 15.93198 Å^3
• 极化表面积: 85.95 Å^2