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

• ChemBase编号: 247999
• 分子式: C14H11ClFNOS
• 平均质量: 295.7596432
• 单一同位素质量: 295.02339088
• SMILES: c1(c(sc2c1CCC2)N)C(=O)c1cc(c(cc1)Cl)F
• Canonical SMILES: Nc1sc2c(c1C(=O)c1ccc(c(c1)F)Cl)CCC2
• InChI: InChI=1S/C14H11ClFNOS/c15-9-5-4-7(6-10(9)16)13(18)12-8-2-1-3-11(8)19-14(12)17/h4-6H,1-3,17H2
• InChIKey: GMBOUMNYICQVBI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164303909
• PubChem CID: 71758356

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.0869823
• LogD (pH = 7.4): 5.0869823
• Log P: 5.0869823
• 摩尔折射率: 75.4401 cm^3
• 极化性: 28.040867 Å^3
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 4.84

产品相关信息

• 纯度: 95%