1-{2-amino-3-[(tert-butyldimethylsilyl)oxy]-5-chlorophenyl}-2,2,2-trifluoroethan-1-one

• ChemBase编号: 164677
• 分子式: C14H19ClF3NO2Si
• 平均质量: 353.8398696
• 单一同位素质量: 353.08256773
• SMILES: c1(cc(c(c(c1)C(=O)C(F)(F)F)N)O[Si](C)(C)C(C)(C)C)Cl
• Canonical SMILES: Clc1cc(O[Si](C(C)(C)C)(C)C)c(c(c1)C(=O)C(F)(F)F)N
• InChI: InChI=1S/C14H19ClF3NO2Si/c1-13(2,3)22(4,5)21-10-7-8(15)6-9(11(10)19)12(20)14(16,17)18/h6-7H,19H2,1-5H3
• InChIKey: ITGGWWYCODNZQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-amino-3-[(tert-butyldimethylsilyl)oxy]-5-chlorophenyl}-2,2,2-trifluoroethan-1-one
• IUPAC传统名: 1-{2-amino-3-[(tert-butyldimethylsilyl)oxy]-5-chlorophenyl}-2,2,2-trifluoroethanone
• 别名: 1-[2-Amino-5-chloro-3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]phenyl]-2,2,2-trifluoro-ethanone; 4-Chloro-2-trifluoroacetyl-6-(tert-butyldimethylsilyloxy)aniline

登记号

• CAS号: 205756-24-7
• PubChem SID: 162258812
• PubChem CID: 15923093

理论计算性质

• 摩尔折射率: 78.8052 cm^3
• 极化性: 31.118813 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 17.5069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.784454
• LogD (pH = 7.4): 4.7844996
• Log P: 4.7845

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Orange Solid