2-methyl-1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 265445
• 分子式: C16H14F3NO
• 平均质量: 293.2836696
• 单一同位素质量: 293.10274873
• SMILES: c12c(n(c(c1)C)c1cc(C(F)(F)F)ccc1)CCCC2=O
• Canonical SMILES: O=C1CCCc2c1cc(n2c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H14F3NO/c1-10-8-13-14(6-3-7-15(13)21)20(10)12-5-2-4-11(9-12)16(17,18)19/h2,4-5,8-9H,3,6-7H2,1H3
• InChIKey: AKKHAWKRXWNILC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one
• 别名: 2-methyl-1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-indol-4-one

登记号

• MDL号: MFCD02707507
• PubChem SID: 164321355
• PubChem CID: 2321980

理论计算性质

• Acid pKa: 16.34704
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.9786
• LogD (pH = 7.4): 2.9786
• Log P: 2.9786
• 摩尔折射率: 85.234 cm^3
• 极化性: 27.756048 Å^3
• 极化表面积: 22.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 121 - 123°C
• 疏水性(logP): 4.879

产品相关信息

• 纯度: 95%