5-{[3,5-bis(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-amine

• ChemBase编号: 254066
• 分子式: C12H8F6N2S
• 平均质量: 326.2607392
• 单一同位素质量: 326.03123859
• SMILES: C(c1cc(C(F)(F)F)cc(c1)Cc1sc(nc1)N)(F)(F)F
• Canonical SMILES: FC(c1cc(Cc2cnc(s2)N)cc(c1)C(F)(F)F)(F)F
• InChI: InChI=1S/C12H8F6N2S/c13-11(14,15)7-1-6(2-8(4-7)12(16,17)18)3-9-5-20-10(19)21-9/h1-2,4-5H,3H2,(H2,19,20)
• InChIKey: QFHJKQGGANUREI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3,5-bis(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-amine
• IUPAC传统名: 5-{[3,5-bis(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-amine
• 别名: 5-[3,5-bis(trifluoromethyl)benzyl]-1,3-thiazol-2-amine

登记号

• MDL号: MFCD09051004
• PubChem SID: 164309976
• PubChem CID: 16778514

理论计算性质

• Acid pKa: 17.432228
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2725344
• LogD (pH = 7.4): 4.4640436
• Log P: 4.4672933
• 摩尔折射率: 67.0628 cm^3
• 极化性: 23.331821 Å^3
• 极化表面积: 38.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.062

产品相关信息

• 纯度: 95%