4,5-bis(4-methoxyphenyl)-2-(trifluoromethyl)-1H-imidazole

• ChemBase ID: 127444
• Molecular Formular: C18H15F3N2O2
• Molecular Mass: 348.3191096
• Monoisotopic Mass: 348.10856239
• SMILES: FC(F)(F)c1[nH]c(c(c2ccc(OC)cc2)n1)c1ccc(OC)cc1
• Canonical SMILES: COc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)OC)C(F)(F)F
• InChI: InChI=1S/C18H15F3N2O2/c1-24-13-7-3-11(4-8-13)15-16(23-17(22-15)18(19,20)21)12-5-9-14(25-2)10-6-12/h3-10H,1-2H3,(H,22,23)
• InChIKey: OPYFPDBMMYUPME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-bis(4-methoxyphenyl)-2-(trifluoromethyl)-1H-imidazole
• IUPAC Traditional name: flumizole
• Synonyms: Flumizole

Database IDs

• CAS Number: 36740-73-5
• PubChem SID: 162221765
• PubChem CID: 37518
• CHEMBL: 430150
• Chemspider ID: 34419
• KEGG ID: D04211
• Unique Ingredient Identifier: Y4YQF944N9
• Wikipedia Title: Flumizole

CALCULATED PROPERTIES

• Acid pKa: 9.965484
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3943415
• LogD (pH = 7.4): 4.3940845
• Log P: 4.3951287
• Molar Refractivity: 87.168 cm^3
• Polarizability: 34.984196 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true