2,2,2-trifluoroethyl N-(2-methyl-5-{[(2,2,2-trifluoroethoxy)carbonyl]amino}phenyl)carbamate

• ChemBase编号: 253024
• 分子式: C13H12F6N2O4
• 平均质量: 374.2357992
• 单一同位素质量: 374.07012619
• SMILES: C(=O)(Nc1cc(NC(=O)OCC(F)(F)F)ccc1C)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(c(c1)NC(=O)OCC(F)(F)F)C)OCC(F)(F)F
• InChI: InChI=1S/C13H12F6N2O4/c1-7-2-3-8(20-10(22)24-5-12(14,15)16)4-9(7)21-11(23)25-6-13(17,18)19/h2-4H,5-6H2,1H3,(H,20,22)(H,21,23)
• InChIKey: NFCSOMUIDKOUFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-(2-methyl-5-{[(2,2,2-trifluoroethoxy)carbonyl]amino}phenyl)carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(2-methyl-5-{[(2,2,2-trifluoroethoxy)carbonyl]amino}phenyl)carbamate
• 别名: 2,2,2-trifluoroethyl 2-methyl-5-{[(2,2,2-trifluoroethoxy)carbonyl]amino}phenylcarbamate

登记号

• MDL号: MFCD00380032
• PubChem SID: 164308934
• PubChem CID: 307484

理论计算性质

• Acid pKa: 12.7041445
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1108627
• LogD (pH = 7.4): 4.110861
• Log P: 4.1108627
• 摩尔折射率: 74.9726 cm^3
• 极化性: 26.319006 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.595

产品相关信息

• 纯度: 95%