3-[4-(trifluoromethyl)benzoyl]-4H,5H,6H-cyclopenta[b]thiophen-2-amine

• ChemBase编号: 248002
• 分子式: C15H12F3NOS
• 平均质量: 311.3220896
• 单一同位素质量: 311.05916967
• SMILES: c1(c(sc2c1CCC2)N)C(=O)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Nc1sc2c(c1C(=O)c1ccc(cc1)C(F)(F)F)CCC2
• InChI: InChI=1S/C15H12F3NOS/c16-15(17,18)9-6-4-8(5-7-9)13(20)12-10-2-1-3-11(10)21-14(12)19/h4-7H,1-3,19H2
• InChIKey: AJFYMPPLANPKJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(trifluoromethyl)benzoyl]-4H,5H,6H-cyclopenta[b]thiophen-2-amine
• IUPAC传统名: 3-[4-(trifluoromethyl)benzoyl]-4H,5H,6H-cyclopenta[b]thiophen-2-amine
• 别名: 3-[4-(trifluoromethyl)benzoyl]-4H,5H,6H-cyclopenta[b]thiophen-2-amine

登记号

• PubChem SID: 164303912
• PubChem CID: 66603519

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.2180843
• LogD (pH = 7.4): 5.2180843
• Log P: 5.2180843
• 摩尔折射率: 76.3926 cm^3
• 极化性: 27.536108 Å^3
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 200 - 202°C
• 疏水性(logP): 4.909

产品相关信息

• 纯度: 95%