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

• ChemBase编号: 248000
• 分子式: C15H14FNOS
• 平均质量: 275.3411632
• 单一同位素质量: 275.07801329
• SMILES: c1(c(sc2c1CCC2)N)C(=O)c1cc(c(cc1)C)F
• Canonical SMILES: Nc1sc2c(c1C(=O)c1ccc(c(c1)F)C)CCC2
• InChI: InChI=1S/C15H14FNOS/c1-8-5-6-9(7-11(8)16)14(18)13-10-3-2-4-12(10)19-15(13)17/h5-7H,2-4,17H2,1H3
• InChIKey: ILXSEYVYDVLTSM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164303910
• PubChem CID: 71758357

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.9963593
• LogD (pH = 7.4): 4.9963593
• Log P: 4.9963593
• 摩尔折射率: 75.6765 cm^3
• 极化性: 27.84876 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: true

分子性质

理化性质

• 熔点: 177 - 179°C
• 疏水性(logP): 4.611

产品相关信息

• 纯度: 95%