(1E)-N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-imidazol-1-yl)-2-propoxyethan-1-imine

• ChemBase ID: 798420
• Molecular Formular: C15H15ClF3N3O
• Molecular Mass: 345.7473096
• Monoisotopic Mass: 345.08557446
• SMILES: n1(cncc1)/C(=N/c1c(cc(cc1)Cl)C(F)(F)F)/COCCC
• Canonical SMILES: CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1
• InChI: InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3/b21-14+
• InChIKey: HSMVPDGQOIQYSR-KGENOOAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-imidazol-1-yl)-2-propoxyethan-1-imine
• IUPAC Traditional name: triflumizole
• Synonyms: (e)-1-(1-((4-chloro-2-(trifluoromethyl)phenyl)imino)-2-propoxyethyl)-1h-imidazole

Database IDs

• CAS Number: 99387-89-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1294768
• LogD (pH = 7.4): 3.5562217
• Log P: 3.5809789
• Molar Refractivity: 83.8288 cm^3
• Polarizability: 30.386703 Å^3
• Polar Surface Area: 39.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%