1-(2-amino-5-chloro-4-{[tris(propan-2-yl)silyl]oxy}phenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 179050
• Molecular Formular: C17H25ClF3NO2Si
• Molecular Mass: 395.9196096
• Monoisotopic Mass: 395.12951792
• SMILES: c1c(c(cc(c1N)C(=O)C(F)(F)F)Cl)O[Si](C(C)C)(C(C)C)C(C)C
• Canonical SMILES: Clc1cc(c(cc1O[Si](C(C)C)(C(C)C)C(C)C)N)C(=O)C(F)(F)F
• InChI: InChI=1S/C17H25ClF3NO2Si/c1-9(2)25(10(3)4,11(5)6)24-15-8-14(22)12(7-13(15)18)16(23)17(19,20)21/h7-11H,22H2,1-6H3
• InChIKey: IHJKTPJNAVUZAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-5-chloro-4-{[tris(propan-2-yl)silyl]oxy}phenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-{2-amino-5-chloro-4-[(triisopropylsilyl)oxy]phenyl}-2,2,2-trifluoroethanone
• Synonyms: 1-[2-Amino-5-chloro-4-(triisopropylsilyloxy)phenyl]-2,2,2-trifluoroethanone; 1-[2-Amino-5-chloro-4-[[tris(1-methylethyl)silyl]oxy]phenyl]-2,2,2-trifluoroethanone; 2-Trifluoroacetyl-4-chloro-5-triisopropylsilyloxyaniline

Database IDs

• CAS Number: 342621-21-0
• PubChem SID: 164234960
• PubChem CID: 46783172

CALCULATED PROPERTIES

• Acid pKa: 18.364397
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.111888
• LogD (pH = 7.4): 6.1119
• Log P: 6.1119
• Molar Refractivity: 92.4184 cm^3
• Polarizability: 36.571674 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Hexane
• Apperance: Green Solid