2-chloro-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline

• ChemBase编号: 307480
• 分子式: C9H8ClF3N2
• 平均质量: 236.6214296
• 单一同位素质量: 236.03281061
• SMILES: c1(C(F)(F)F)nc(nc2c1CCCC2)Cl
• Canonical SMILES: Clc1nc2CCCCc2c(n1)C(F)(F)F
• InChI: InChI=1S/C9H8ClF3N2/c10-8-14-6-4-2-1-3-5(6)7(15-8)9(11,12)13/h1-4H2
• InChIKey: POCQYMUTNWQJLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
• IUPAC传统名: 2-chloro-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
• 别名: 2-chloro-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline

登记号

• CAS号: 886494-00-4
• MDL号: MFCD06740151

理论计算性质

• Log P: 3.5481548
• 摩尔折射率: 50.881 cm^3
• 极化性: 18.378672 Å^3
• 极化表面积: 25.78 Å^2
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5481548
• LogD (pH = 7.4): 3.5481548