2,2,2-trifluoroethyl N-(1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)carbamate

• ChemBase编号: 264719
• 分子式: C11H7F3N2O4
• 平均质量: 288.1794896
• 单一同位素质量: 288.03579137
• SMILES: N1C(=O)c2c(C1=O)ccc(NC(=O)OCC(F)(F)F)c2
• Canonical SMILES: O=C(Nc1ccc2c(c1)C(=O)NC2=O)OCC(F)(F)F
• InChI: InChI=1S/C11H7F3N2O4/c12-11(13,14)4-20-10(19)15-5-1-2-6-7(3-5)9(18)16-8(6)17/h1-3H,4H2,(H,15,19)(H,16,17,18)
• InChIKey: CBLRXTSRIKTJPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-(1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(1,3-dioxo-2H-isoindol-5-yl)carbamate
• 别名: 2,2,2-trifluoroethyl N-(1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)carbamate

登记号

• MDL号: MFCD22392242
• PubChem SID: 164320629
• PubChem CID: 61777500

理论计算性质

• Acid pKa: 8.354141
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.504883
• LogD (pH = 7.4): 1.4602658
• Log P: 1.5055208
• 摩尔折射率: 61.2515 cm^3
• 极化性: 21.352854 Å^3
• 极化表面积: 84.5 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

• 疏水性(logP): 1.675

产品相关信息

• 纯度: 95%