4,6-dichloro-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

• ChemBase编号: 95253
• 分子式: C10H5Cl2F3N4
• 平均质量: 309.0747096
• 单一同位素质量: 307.9843362
• SMILES: n1c(nc(nc1Cl)Cl)Nc1cc(ccc1)C(F)(F)F
• Canonical SMILES: Clc1nc(Nc2cccc(c2)C(F)(F)F)nc(n1)Cl
• InChI: InChI=1S/C10H5Cl2F3N4/c11-7-17-8(12)19-9(18-7)16-6-3-1-2-5(4-6)10(13,14)15/h1-4H,(H,16,17,18,19)
• InChIKey: FAFZIJKMZUBDSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dichloro-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
• IUPAC传统名: 4,6-dichloro-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
• 别名: N2-[3-(trifluoromethyl)phenyl]-4,6-dichloro-1,3,5-triazin-2-amine

登记号

• MDL号: MFCD00115402
• PubChem SID: 162081903
• PubChem CID: 628055

理论计算性质

• Acid pKa: 11.656533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6693926
• LogD (pH = 7.4): 4.6693697
• Log P: 4.669393
• 摩尔折射率: 67.9247 cm^3
• 极化性: 23.842564 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true