2,2,2-trifluoroethyl 6-methyl-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase编号: 281155
• 分子式: C13H14F3NO2
• 平均质量: 273.2509696
• 单一同位素质量: 273.09766335
• SMILES: N1(C(=O)OCC(F)(F)F)c2c(cc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)OCC(F)(F)F
• InChI: InChI=1S/C13H14F3NO2/c1-9-4-5-11-10(7-9)3-2-6-17(11)12(18)19-8-13(14,15)16/h4-5,7H,2-3,6,8H2,1H3
• InChIKey: VQCGPHJEFCQKOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl 6-methyl-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC传统名: 2,2,2-trifluoroethyl 6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
• 别名: 2,2,2-trifluoroethyl 6-methyl-3,4-dihydroquinoline-1(2H)-carboxylate

登记号

• MDL号: MFCD11099865
• PubChem SID: 180666686
• PubChem CID: 39871553

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.647288
• LogD (pH = 7.4): 3.647288
• Log P: 3.647288
• 摩尔折射率: 64.0624 cm^3
• 极化性: 23.657679 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.483

产品相关信息

• 纯度: 95%