2,2,2-trifluoroethyl N-(2-methoxypyridin-3-yl)carbamate

• ChemBase编号: 262493
• 分子式: C9H9F3N2O3
• 平均质量: 250.1745696
• 单一同位素质量: 250.05652682
• SMILES: C(=O)(Nc1c(nccc1)OC)OCC(F)(F)F
• Canonical SMILES: COc1ncccc1NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C9H9F3N2O3/c1-16-7-6(3-2-4-13-7)14-8(15)17-5-9(10,11)12/h2-4H,5H2,1H3,(H,14,15)
• InChIKey: MPCFXOZMQJCCIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-(2-methoxypyridin-3-yl)carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(2-methoxypyridin-3-yl)carbamate
• 别名: 2,2,2-trifluoroethyl N-(2-methoxypyridin-3-yl)carbamate

登记号

• MDL号: MFCD13195859
• PubChem SID: 164318403
• PubChem CID: 45792094

理论计算性质

• Acid pKa: 11.757772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0042093
• LogD (pH = 7.4): 2.0044363
• Log P: 2.0044575
• 摩尔折射率: 52.6145 cm^3
• 极化性: 19.030325 Å^3
• 极化表面积: 60.45 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: 44 - 46°C
• 疏水性(logP): 2.411

产品相关信息

• 纯度: 95%