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

• ChemBase编号: 96299
• 分子式: C16H17BrF6N2S
• 平均质量: 463.2789992
• 单一同位素质量: 462.02000087
• SMILES: [n+]1(c(scc1C(C)(C)C)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C.[Br-]
• Canonical SMILES: C[n+]1c(scc1C(C)(C)C)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F.[Br-]
• InChI: InChI=1S/C16H16F6N2S.BrH/c1-14(2,3)12-8-25-13(24(12)4)23-11-6-9(15(17,18)19)5-10(7-11)16(20,21)22;/h5-8H,1-4H3;1H
• InChIKey: IDVFMOUODGFNFU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00179458
• PubChem SID: 162082948
• PubChem CID: 2781276

理论计算性质

• Acid pKa: 8.289466
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.9440495
• LogD (pH = 7.4): 1.8934168
• Log P: 1.9447368
• 摩尔折射率: 95.5523 cm^3
• 极化性: 30.603867 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: true