2,2,2-trifluoroethyl N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]carbamate

• ChemBase编号: 262376
• 分子式: C11H15F3N2O2S
• 平均质量: 296.3092096
• 单一同位素质量: 296.08063339
• SMILES: C(COC(=O)NCC(c1sccc1)N(C)C)(F)(F)F
• Canonical SMILES: O=C(OCC(F)(F)F)NCC(c1cccs1)N(C)C
• InChI: InChI=1S/C11H15F3N2O2S/c1-16(2)8(9-4-3-5-19-9)6-15-10(17)18-7-11(12,13)14/h3-5,8H,6-7H2,1-2H3,(H,15,17)
• InChIKey: YJKNLRWUWVTTNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]carbamate
• 别名: 2,2,2-trifluoroethyl N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]carbamate

登记号

• MDL号: MFCD13195850
• PubChem SID: 164318286
• PubChem CID: 45792050

理论计算性质

• Acid pKa: 11.876072
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.020321887
• LogD (pH = 7.4): 1.7838693
• Log P: 2.4835413
• 摩尔折射率: 65.6281 cm^3
• 极化性: 24.78941 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.323

产品相关信息

• 纯度: 95%