2-(4-fluorophenyl)-2-(1H-indol-3-yl)ethan-1-amine

• ChemBase编号: 122114
• 分子式: C16H15FN2
• 平均质量: 254.3021032
• 单一同位素质量: 254.12192671
• SMILES: c1(c[nH]c2c1cccc2)C(c1ccc(cc1)F)CN
• Canonical SMILES: NCC(c1c[nH]c2c1cccc2)c1ccc(cc1)F
• InChI: InChI=1S/C16H15FN2/c17-12-7-5-11(6-8-12)14(9-18)15-10-19-16-4-2-1-3-13(15)16/h1-8,10,14,19H,9,18H2
• InChIKey: GUIUMNCGDSRFHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-2-(1H-indol-3-yl)ethan-1-amine
• IUPAC传统名: 2-(4-fluorophenyl)-2-(1H-indol-3-yl)ethanamine
• 别名: 2-(4-fluorophenyl)-2-(1H-indol-3-yl)ethanamine

登记号

• PubChem SID: 162216467
• PubChem CID: 15651644

理论计算性质

• Acid pKa: 16.611639
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 0.12599342
• LogD (pH = 7.4): 0.9326091
• Log P: 3.127916
• 摩尔折射率: 75.1559 cm^3
• 极化性: 29.941479 Å^3
• 极化表面积: 41.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true