ethyl 2-amino-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylthiophene-3-carboxylate

• ChemBase编号: 229565
• 分子式: C16H13F6NO3S
• 平均质量: 413.3347392
• 单一同位素质量: 413.0520336
• SMILES: c1(C(C(F)(F)F)(C(F)(F)F)O)c(c(c(s1)N)C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1c1ccccc1)C(C(F)(F)F)(C(F)(F)F)O
• InChI: InChI=1S/C16H13F6NO3S/c1-2-26-13(24)10-9(8-6-4-3-5-7-8)11(27-12(10)23)14(25,15(17,18)19)16(20,21)22/h3-7,25H,2,23H2,1H3
• InChIKey: KZVGTJDPVJHJEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylthiophene-3-carboxylate
• IUPAC传统名: ethyl 2-amino-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylthiophene-3-carboxylate
• 别名: 2-Amino-4-phenyl-5-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-thiophene-3-carboxylic acid ethyl ester

登记号

• MDL号: MFCD02695114
• PubChem SID: 164285475
• PubChem CID: 2320755

理论计算性质

• Acid pKa: 7.263107
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.999664
• LogD (pH = 7.4): 4.632834
• Log P: 5.007086
• 摩尔折射率: 85.9942 cm^3
• 极化性: 32.398067 Å^3
• 极化表面积: 72.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95%