3-[2-amino-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 282916
• 分子式: C11H8F6N2O2
• 平均质量: 314.1838392
• 单一同位素质量: 314.04899683
• SMILES: N1(C(=O)OC(C(F)(F)F)C1)c1c(cc(C(F)(F)F)cc1)N
• Canonical SMILES: O=C1OC(CN1c1ccc(cc1N)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H8F6N2O2/c12-10(13,14)5-1-2-7(6(18)3-5)19-4-8(11(15,16)17)21-9(19)20/h1-3,8H,4,18H2
• InChIKey: MAETWFOZRUBOSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-amino-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-amino-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one
• 别名: 3-[2-amino-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one

登记号

• MDL号: MFCD22056447
• PubChem SID: 180668447
• PubChem CID: 72127193

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.586489
• LogD (pH = 7.4): 2.5865731
• Log P: 2.5865743
• 摩尔折射率: 59.4859 cm^3
• 极化性: 21.16924 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 99 - 101°C
• 疏水性(logP): 2.332

产品相关信息

• 纯度: 95%