6-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase编号: 798709
• 分子式: C13H12F3N
• 平均质量: 239.2362896
• 单一同位素质量: 239.09218405
• SMILES: C1CCc2c(C1)[nH]c1ccc(cc21)C(F)(F)F
• Canonical SMILES: FC(c1ccc2c(c1)c1CCCCc1[nH]2)(F)F
• InChI: InChI=1S/C13H12F3N/c14-13(15,16)8-5-6-12-10(7-8)9-3-1-2-4-11(9)17-12/h5-7,17H,1-4H2
• InChIKey: HINYVRIEKBPDTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC传统名: 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-carbazole
• 别名: 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5h-carbazole

登记号

• CAS号: 2805-84-7

理论计算性质

• Acid pKa: 17.19631
• 质子受体: 0
• 质子供体: 1
• LogD (pH = 5.5): 4.166204
• LogD (pH = 7.4): 4.166204
• Log P: 4.166204
• 摩尔折射率: 60.6319 cm^3
• 极化性: 22.960402 Å^3
• 极化表面积: 15.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%