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

• ChemBase编号: 281079
• 分子式: C12H9F3N2O4
• 平均质量: 302.2060696
• 单一同位素质量: 302.05144144
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)NC(=O)OCC(F)(F)F)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)C(=O)N(C2=O)C)OCC(F)(F)F
• InChI: InChI=1S/C12H9F3N2O4/c1-17-9(18)7-3-2-6(4-8(7)10(17)19)16-11(20)21-5-12(13,14)15/h2-4H,5H2,1H3,(H,16,20)
• InChIKey: KTAYDOHWDCOKMT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11099822
• PubChem SID: 180666610
• PubChem CID: 39871475

理论计算性质

• Acid pKa: 12.587608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7291968
• LogD (pH = 7.4): 1.7291942
• Log P: 1.7291968
• 摩尔折射率: 66.1482 cm^3
• 极化性: 23.12661 Å^3
• 极化表面积: 75.71 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): 2.158

产品相关信息

• 纯度: 95%