4-hydrazinyl-5,7-bis(trifluoromethyl)quinoline

• ChemBase编号: 93713
• 分子式: C11H7F6N3
• 平均质量: 295.1837992
• 单一同位素质量: 295.05441656
• SMILES: n1ccc(c2c(cc(cc12)C(F)(F)F)C(F)(F)F)NN
• Canonical SMILES: NNc1ccnc2c1c(cc(c2)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H7F6N3/c12-10(13,14)5-3-6(11(15,16)17)9-7(20-18)1-2-19-8(9)4-5/h1-4H,18H2,(H,19,20)
• InChIKey: CXDHWSBUWFUCFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydrazinyl-5,7-bis(trifluoromethyl)quinoline
• IUPAC传统名: 4-hydrazinyl-5,7-bis(trifluoromethyl)quinoline
• 别名: 5,7-Bis(trifluoromethyl)-4-hydrazinoquinoline

登记号

• PubChem SID: 162104912
• PubChem CID: 45933593

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9889472
• LogD (pH = 7.4): 3.27302
• Log P: 3.27824
• 摩尔折射率: 61.6334 cm^3
• 极化性: 21.972689 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant/Air Sensitive/Store Cold