2,2,2-trifluoroethyl N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]carbamate

• ChemBase编号: 265293
• 分子式: C8H11F3N4O2
• 平均质量: 252.1937496
• 单一同位素质量: 252.08341027
• SMILES: c1(n(cnn1)CC)CNC(=O)OCC(F)(F)F
• Canonical SMILES: CCn1cnnc1CNC(=O)OCC(F)(F)F
• InChI: InChI=1S/C8H11F3N4O2/c1-2-15-5-13-14-6(15)3-12-7(16)17-4-8(9,10)11/h5H,2-4H2,1H3,(H,12,16)
• InChIKey: IPBFCFYXCLJODK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamate
• 别名: 2,2,2-trifluoroethyl N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]carbamate

登记号

• MDL号: MFCD14705724
• PubChem SID: 164321203
• PubChem CID: 47002368

理论计算性质

• Acid pKa: 10.579643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.06685496
• LogD (pH = 7.4): 0.06672119
• Log P: 0.06697702
• 摩尔折射率: 53.1922 cm^3
• 极化性: 18.886904 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 102 - 104°C
• 疏水性(logP): -0.291

产品相关信息

• 纯度: 95%