2,2,2-trifluoroethyl N-{[2-(dimethylamino)pyridin-3-yl]methyl}carbamate

• ChemBase编号: 262377
• 分子式: C11H14F3N3O2
• 平均质量: 277.2429696
• 单一同位素质量: 277.10381136
• SMILES: c1(c(CNC(=O)OCC(F)(F)F)cccn1)N(C)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)OCC(F)(F)F)C
• InChI: InChI=1S/C11H14F3N3O2/c1-17(2)9-8(4-3-5-15-9)6-16-10(18)19-7-11(12,13)14/h3-5H,6-7H2,1-2H3,(H,16,18)
• InChIKey: KAEVSFPPDWSINV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-{[2-(dimethylamino)pyridin-3-yl]methyl}carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-{[2-(dimethylamino)pyridin-3-yl]methyl}carbamate
• 别名: 2,2,2-trifluoroethyl N-{[2-(dimethylamino)pyridin-3-yl]methyl}carbamate

登记号

• MDL号: MFCD13614607
• PubChem SID: 164318287
• PubChem CID: 45835142

理论计算性质

• Acid pKa: 11.4371605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2314842
• LogD (pH = 7.4): 1.9485933
• Log P: 1.9770772
• 摩尔折射率: 63.6341 cm^3
• 极化性: 23.004957 Å^3
• 极化表面积: 54.46 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

• 疏水性(logP): 1.62

产品相关信息

• 纯度: 95%