methyl 2-(trifluoroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase编号: 34480
• 分子式: C12H12F3NO3S
• 平均质量: 307.2887896
• 单一同位素质量: 307.04899891
• SMILES: c12CCCCc1c(c(s2)NC(=O)C(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1c(sc2c1CCCC2)NC(=O)C(F)(F)F
• InChI: InChI=1S/C12H12F3NO3S/c1-19-10(17)8-6-4-2-3-5-7(6)20-9(8)16-11(18)12(13,14)15/h2-5H2,1H3,(H,16,18)
• InChIKey: AUBUTUXRWIGHTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(trifluoroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC传统名: methyl 2-(trifluoroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• 别名: Methyl 2-[(trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

登记号

• MDL号: MFCD00416258
• PubChem SID: 160997787
• PubChem CID: 677109

理论计算性质

• Acid pKa: 8.815778
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5276937
• LogD (pH = 7.4): 4.5123625
• Log P: 4.5278935
• 摩尔折射率: 67.6425 cm^3
• 极化性: 24.430183 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false