6-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-2-N-methyl-1,3,5-triazine-2,4-diamine

• ChemBase编号: 310574
• 分子式: C7H7F6N5O
• 平均质量: 291.1537992
• 单一同位素质量: 291.05547919
• SMILES: c1(nc(nc(n1)N)NC)OC(C(F)(F)F)C(F)(F)F
• Canonical SMILES: CNc1nc(nc(n1)N)OC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7H7F6N5O/c1-15-4-16-3(14)17-5(18-4)19-2(6(8,9)10)7(11,12)13/h2H,1H3,(H3,14,15,16,17,18)
• InChIKey: HHQVJFBUQNXMSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-2-N-methyl-1,3,5-triazine-2,4-diamine
• IUPAC传统名: 6-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-2-N-methyl-1,3,5-triazine-2,4-diamine
• 别名: N-methyl-6-[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]-1,3,5-triazine-2,4-diamine

登记号

• CAS号: 301211-06-3
• MDL号: MFCD00429647

理论计算性质

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2376072
• LogD (pH = 7.4): 2.3466413
• Log P: 2.3482306
• 摩尔折射率: 54.2874 cm^3
• 极化性: 17.73184 Å^3
• 极化表面积: 85.95 Å^2