2,2,2-trifluoroethyl N-(quinolin-8-yl)carbamate

• ChemBase编号: 264720
• 分子式: C12H9F3N2O2
• 平均质量: 270.2072696
• 单一同位素质量: 270.0616122
• SMILES: C(=O)(Nc1c2ncccc2ccc1)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1cccc2c1nccc2)OCC(F)(F)F
• InChI: InChI=1S/C12H9F3N2O2/c13-12(14,15)7-19-11(18)17-9-5-1-3-8-4-2-6-16-10(8)9/h1-6H,7H2,(H,17,18)
• InChIKey: QARMLTHMRWDLCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-(quinolin-8-yl)carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(quinolin-8-yl)carbamate
• 别名: 2,2,2-trifluoroethyl N-(quinolin-8-yl)carbamate

登记号

• MDL号: MFCD11099821
• PubChem SID: 164320630
• PubChem CID: 39871473

理论计算性质

• Acid pKa: 12.161921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9400663
• LogD (pH = 7.4): 2.942954
• Log P: 2.9429982
• 摩尔折射率: 61.916 cm^3
• 极化性: 23.639719 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 75 - 77°C
• 疏水性(logP): 2.797

产品相关信息

• 纯度: 95%