5-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,2,3,4-tetrazole

• ChemBase编号: 239599
• 分子式: C9H7F3N4
• 平均质量: 228.1738896
• 单一同位素质量: 228.0622809
• SMILES: n1nc(n[nH]1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)Cc1n[nH]nn1)(F)F
• InChI: InChI=1S/C9H7F3N4/c10-9(11,12)7-3-1-6(2-4-7)5-8-13-15-16-14-8/h1-4H,5H2,(H,13,14,15,16)
• InChIKey: CGKUXXKMSFJBQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,2,3,4-tetrazole
• 别名: 5-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,2,3,4-tetrazole

登记号

• MDL号: MFCD00973902
• PubChem SID: 164295509
• PubChem CID: 44721327

理论计算性质

• Acid pKa: 7.2840314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7868357
• LogD (pH = 7.4): 2.4465084
• Log P: 2.7937179
• 摩尔折射率: 53.3291 cm^3
• 极化性: 18.034956 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.497

产品相关信息

• 纯度: 95%