2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethan-1-amine hydrochloride

• ChemBase编号: 122649
• 分子式: C12H14ClF3N2O
• 平均质量: 294.7005696
• 单一同位素质量: 294.07467542
• SMILES: [nH]1c(c(c2c1ccc(c2)OC(F)(F)F)CCN)C.Cl
• Canonical SMILES: NCCc1c(C)[nH]c2c1cc(cc2)OC(F)(F)F.Cl
• InChI: InChI=1S/C12H13F3N2O.ClH/c1-7-9(4-5-16)10-6-8(18-12(13,14)15)2-3-11(10)17-7;/h2-3,6,17H,4-5,16H2,1H3;1H
• InChIKey: GQCSVEBFYNSYJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethan-1-amine hydrochloride
• IUPAC传统名: 2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethanamine hydrochloride
• 别名: 2-(2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl)ethanamine hydrochloride

登记号

• PubChem SID: 162217002
• PubChem CID: 24812729

理论计算性质

• Acid pKa: 17.373215
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.10916488
• LogD (pH = 7.4): 0.8413494
• Log P: 3.1171103
• 摩尔折射率: 58.5929 cm^3
• 极化性: 24.119524 Å^3
• 极化表面积: 51.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl