N-[4-chloro-2-(trifluoroacetyl)-5-{[tris(propan-2-yl)silyl]oxy}phenyl]-2,2-dimethylpropanamide

• ChemBase ID: 179051
• Molecular Formular: C22H33ClF3NO3Si
• Molecular Mass: 480.0360296
• Monoisotopic Mass: 479.18703279
• SMILES: c1(cc(c(cc1O[Si](C(C)C)(C(C)C)C(C)C)NC(=O)C(C)(C)C)C(=O)C(F)(F)F)Cl
• Canonical SMILES: Clc1cc(c(cc1O[Si](C(C)C)(C(C)C)C(C)C)NC(=O)C(C)(C)C)C(=O)C(F)(F)F
• InChI: InChI=1S/C22H33ClF3NO3Si/c1-12(2)31(13(3)4,14(5)6)30-18-11-17(27-20(29)21(7,8)9)15(10-16(18)23)19(28)22(24,25)26/h10-14H,1-9H3,(H,27,29)
• InChIKey: SILAOMZQAFDXMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-chloro-2-(trifluoroacetyl)-5-{[tris(propan-2-yl)silyl]oxy}phenyl]-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[4-chloro-2-(trifluoroacetyl)-5-[(triisopropylsilyl)oxy]phenyl]-2,2-dimethylpropanamide
• Synonyms: N-[4-Chloro-2-(2,2,2-trifluoroacetyl)-5-[[tris(1-methylethyl)silyl]oxy]phenyl]-2,2-dimethylpropanamide; N-[2-Trifluoroacetyl-4-chloro-5-(triisopropylsilyloxy)phenyl]-2,2-dimethylpropanamide

Database IDs

• CAS Number: 1159977-61-3
• PubChem SID: 164234961
• PubChem CID: 46783173

CALCULATED PROPERTIES

• Acid pKa: 12.1570835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 8.0763
• LogD (pH = 7.4): 8.076293
• Log P: 8.0763
• Molar Refractivity: 116.2834 cm^3
• Polarizability: 45.813686 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Yellow Solid