5-[6-(trifluoromethyl)pyridin-3-yl]-2,3-dihydro-1H-isoindole

• ChemBase编号: 747702
• 分子式: C14H11F3N2
• 平均质量: 264.2457496
• 单一同位素质量: 264.08743302
• SMILES: C(c1ncc(c2cc3c(cc2)CNC3)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(cn1)c1ccc2c(c1)CNC2)(F)F
• InChI: InChI=1S/C14H11F3N2/c15-14(16,17)13-4-3-11(8-19-13)9-1-2-10-6-18-7-12(10)5-9/h1-5,8,18H,6-7H2
• InChIKey: INPHXXQBKKAIIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-(trifluoromethyl)pyridin-3-yl]-2,3-dihydro-1H-isoindole
• IUPAC传统名: 5-[6-(trifluoromethyl)pyridin-3-yl]-2,3-dihydro-1H-isoindole
• 别名: 5-[6-(trifluoromethyl)pyridin-3-yl]isoindoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.19492157
• LogD (pH = 7.4): 0.9102715
• Log P: 2.9760737
• 摩尔折射率: 66.4416 cm^3
• 极化性: 25.780817 Å^3
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -2.54
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 2