2-{[8-(trifluoromethyl)quinolin-4-yl]amino}ethan-1-ol

• ChemBase编号: 93724
• 分子式: C12H11F3N2O
• 平均质量: 256.2237496
• 单一同位素质量: 256.08234764
• SMILES: n1ccc(c2cccc(c12)C(F)(F)F)NCCO
• Canonical SMILES: OCCNc1ccnc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C12H11F3N2O/c13-12(14,15)9-3-1-2-8-10(16-6-7-18)4-5-17-11(8)9/h1-5,18H,6-7H2,(H,16,17)
• InChIKey: AVVAVXYMUAYPHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[8-(trifluoromethyl)quinolin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[8-(trifluoromethyl)quinolin-4-yl]amino}ethanol
• 别名: 2-{[8-(Trifluoromethyl)quinolin-4-yl]amino}ethan-1-ol; 4-[(2-Hydroxyethyl)amino]-8-(trifluoromethyl)quinoline

登记号

• PubChem SID: 162104929
• PubChem CID: 45933601

理论计算性质

• Acid pKa: 15.588382
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.79089403
• LogD (pH = 7.4): 1.713286
• Log P: 1.7914251
• 摩尔折射率: 62.4391 cm^3
• 极化性: 23.407187 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Corrosive