2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethan-1-amine

• ChemBase编号: 310394
• 分子式: C11H12F2N2
• 平均质量: 210.2231864
• 单一同位素质量: 210.09685483
• SMILES: [nH]1c2c(c(c1C)CCN)cc(cc2F)F
• Canonical SMILES: NCCc1c(C)[nH]c2c1cc(F)cc2F
• InChI: InChI=1S/C11H12F2N2/c1-6-8(2-3-14)9-4-7(12)5-10(13)11(9)15-6/h4-5,15H,2-3,14H2,1H3
• InChIKey: ONMAUYDDKOPKPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethan-1-amine
• IUPAC传统名: 2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethanamine
• 别名: 2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethanamine

登记号

• CAS号: 383145-87-7
• MDL号: MFCD02656485

理论计算性质

• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): -1.0370336
• LogD (pH = 7.4): -0.31157434
• Log P: 1.9714026
• 摩尔折射率: 55.9554 cm^3
• 极化性: 21.736362 Å^3
• 极化表面积: 41.81 Å^2