2,2,2-trifluoroethyl N-(4,6-dimethylpyrimidin-2-yl)carbamate

• ChemBase编号: 281076
• 分子式: C9H10F3N3O2
• 平均质量: 249.1898096
• 单一同位素质量: 249.07251124
• SMILES: c1(NC(=O)OCC(F)(F)F)nc(cc(n1)C)C
• Canonical SMILES: O=C(Nc1nc(C)cc(n1)C)OCC(F)(F)F
• InChI: InChI=1S/C9H10F3N3O2/c1-5-3-6(2)14-7(13-5)15-8(16)17-4-9(10,11)12/h3H,4H2,1-2H3,(H,13,14,15,16)
• InChIKey: JBXKUVLIHRVLQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-(4,6-dimethylpyrimidin-2-yl)carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(4,6-dimethylpyrimidin-2-yl)carbamate
• 别名: 2,2,2-trifluoroethyl 4,6-dimethylpyrimidin-2-ylcarbamate

登记号

• MDL号: MFCD11099818
• PubChem SID: 180666607
• PubChem CID: 39871467

理论计算性质

• Acid pKa: 13.502504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8031448
• LogD (pH = 7.4): 1.8033565
• Log P: 1.8033595
• 摩尔折射率: 53.788 cm^3
• 极化性: 19.132622 Å^3
• 极化表面积: 64.11 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): 1.859

产品相关信息

• 纯度: 95%