4-tert-butyl-N'-hydroxy-N-(2,2,2-trichloro-1-hydroxyethyl)benzene-1-carboximidamide

• ChemBase ID: 86416
• Molecular Formular: C13H17Cl3N2O2
• Molecular Mass: 339.64528
• Monoisotopic Mass: 338.03556083
• SMILES: N(/C(=N/O)/c1ccc(cc1)C(C)(C)C)C(C(Cl)(Cl)Cl)O
• Canonical SMILES: O/N=C(\c1ccc(cc1)C(C)(C)C)/NC(C(Cl)(Cl)Cl)O
• InChI: InChI=1S/C13H17Cl3N2O2/c1-12(2,3)9-6-4-8(5-7-9)10(18-20)17-11(19)13(14,15)16/h4-7,11,19-20H,1-3H3,(H,17,18)
• InChIKey: HDLUQWIUNMLYAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-N'-hydroxy-N-(2,2,2-trichloro-1-hydroxyethyl)benzene-1-carboximidamide
• IUPAC Traditional name: 4-tert-butyl-N'-hydroxy-N-(2,2,2-trichloro-1-hydroxyethyl)benzenecarboximidamide
• Synonyms: 4-(tert-butyl)-N'-hydroxy-N-(2,2,2-trichloro-1-hydroxyethyl)benzenecarboximidamide

Database IDs

• MDL Number: MFCD00207905
• PubChem SID: 162073532
• PubChem CID: 5712658

CALCULATED PROPERTIES

• Acid pKa: 9.026055
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.923986
• LogD (pH = 7.4): 3.9140172
• Log P: 3.9241302
• Molar Refractivity: 83.5051 cm^3
• Polarizability: 31.926786 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true