2-{[3,5-bis(trifluoromethyl)phenyl]amino}-4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium bromide

• ChemBase编号: 96029
• 分子式: C18H12BrClF6N2S
• 平均质量: 517.7136992
• 单一同位素质量: 515.94972839
• SMILES: [n+]1(c(scc1c1ccc(cc1)Cl)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C.[Br-]
• Canonical SMILES: Clc1ccc(cc1)c1csc([n+]1C)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F.[Br-]
• InChI: InChI=1S/C18H11ClF6N2S.BrH/c1-27-15(10-2-4-13(19)5-3-10)9-28-16(27)26-14-7-11(17(20,21)22)6-12(8-14)18(23,24)25;/h2-9H,1H3;1H
• InChIKey: XXNXHKJMHHXMSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3,5-bis(trifluoromethyl)phenyl]amino}-4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium bromide
• IUPAC传统名: 2-{[3,5-bis(trifluoromethyl)phenyl]amino}-4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium bromide
• 别名: 4-(4-chlorophenyl)-2-[3,5-di(trifluoromethyl)anilino]-3-methyl-1,3-thiazol-3-ium bromide

登记号

• MDL号: MFCD00206909
• PubChem SID: 162082678
• PubChem CID: 2780857

理论计算性质

• Acid pKa: 8.175319
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.6500568
• LogD (pH = 7.4): 2.5853758
• Log P: 2.6509507
• 摩尔折射率: 106.8274 cm^3
• 极化性: 35.997593 Å^3
• 极化表面积: 15.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false