6-chloro-2-N-(4-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

• ChemBase编号: 96347
• 分子式: C17H13ClF3N5
• 平均质量: 379.7668296
• 单一同位素质量: 379.08115778
• SMILES: n1c(nc(nc1Nc1ccc(cc1)C)Cl)Nc1ccc(cc1)C(F)(F)F
• Canonical SMILES: Cc1ccc(cc1)Nc1nc(Nc2ccc(cc2)C(F)(F)F)nc(n1)Cl
• InChI: InChI=1S/C17H13ClF3N5/c1-10-2-6-12(7-3-10)22-15-24-14(18)25-16(26-15)23-13-8-4-11(5-9-13)17(19,20)21/h2-9H,1H3,(H2,22,23,24,25,26)
• InChIKey: IXKKNJQXEFVOEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-N-(4-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
• IUPAC传统名: 6-chloro-2-N-(4-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
• 别名: N2-(4-methylphenyl)-N4-[4-(trifluoromethyl)phenyl]-6-chloro-1,3,5-triazine-2,4-diamine

登记号

• MDL号: MFCD00111937
• PubChem SID: 162082996
• PubChem CID: 2781355

理论计算性质

• Acid pKa: 12.246411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 6.3929625
• LogD (pH = 7.4): 6.3929696
• Log P: 6.392976
• 摩尔折射率: 95.8995 cm^3
• 极化性: 34.005474 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false