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

• ChemBase ID: 164677
• Molecular Formular: C14H19ClF3NO2Si
• Molecular Mass: 353.8398696
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-amino-3-[(tert-butyldimethylsilyl)oxy]-5-chlorophenyl}-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-{2-amino-3-[(tert-butyldimethylsilyl)oxy]-5-chlorophenyl}-2,2,2-trifluoroethanone
• Synonyms: 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

Database IDs

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

CALCULATED PROPERTIES

• Molar Refractivity: 78.8052 cm^3
• Polarizability: 31.118813 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 17.5069
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.784454
• LogD (pH = 7.4): 4.7844996
• Log P: 4.7845

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Orange Solid