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

• ChemBase编号: 96314
• 分子式: C20H18BrCl2F3N2S
• 平均质量: 526.2405296
• 单一同位素质量: 523.97032161
• SMILES: [n+]1(c(scc1c1ccc(cc1)Cl)Nc1cc(ccc1Cl)C(F)(F)F)C(C)(C)C.[Br-]
• Canonical SMILES: Clc1ccc(cc1)c1csc([n+]1C(C)(C)C)Nc1cc(ccc1Cl)C(F)(F)F.[Br-]
• InChI: InChI=1S/C20H17Cl2F3N2S.BrH/c1-19(2,3)27-17(12-4-7-14(21)8-5-12)11-28-18(27)26-16-10-13(20(23,24)25)6-9-15(16)22;/h4-11H,1-3H3;1H
• InChIKey: OTVFLVCRPXXYSW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00220801
• PubChem SID: 162082963
• PubChem CID: 2781301

理论计算性质

• Acid pKa: 6.756724
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.4082892
• LogD (pH = 7.4): 2.7432125
• Log P: 3.4311066
• 摩尔折射率: 119.4641 cm^3
• 极化性: 42.08883 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