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

• ChemBase编号: 266035
• 分子式: C8H11F3N4O2
• 平均质量: 252.1937496
• 单一同位素质量: 252.08341027
• SMILES: c1(n(cnn1)C)C(NC(=O)OCC(F)(F)F)C
• Canonical SMILES: CC(c1nncn1C)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C8H11F3N4O2/c1-5(6-14-12-4-15(6)2)13-7(16)17-3-8(9,10)11/h4-5H,3H2,1-2H3,(H,13,16)
• InChIKey: RMLODLFOEBGNDG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD15209574
• PubChem SID: 164321945
• PubChem CID: 47002570

理论计算性质

• Acid pKa: 10.454456
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27881095
• LogD (pH = 7.4): 0.27859256
• Log P: 0.27893332
• 摩尔折射率: 52.9375 cm^3
• 极化性: 18.886894 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 103 - 105°C
• 疏水性(logP): -0.511

产品相关信息

• 纯度: 95%