2-[4-(trifluoromethoxy)phenyl]-1H-imidazole

• ChemBase ID: 812993
• Molecular Formular: C10H7F3N2O
• Molecular Mass: 228.1705896
• Monoisotopic Mass: 228.05104751
• SMILES: [nH]1c(ncc1)c1ccc(cc1)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)c1[nH]ccn1)(F)F
• InChI: InChI=1S/C10H7F3N2O/c11-10(12,13)16-8-3-1-7(2-4-8)9-14-5-6-15-9/h1-6H,(H,14,15)
• InChIKey: CQPVUIDPCVCNCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethoxy)phenyl]-1H-imidazole
• IUPAC Traditional name: 2-[4-(trifluoromethoxy)phenyl]-1H-imidazole
• Synonyms: 2-(4-TRIFLUOROMETHOXY-PHENYL)-1H-IMIDAZOLE

Database IDs

• CAS Number: 885271-86-3

CALCULATED PROPERTIES

• Acid pKa: 12.709539
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6137066
• LogD (pH = 7.4): 3.2778714
• Log P: 3.3106577
• Molar Refractivity: 57.1847 cm^3
• Polarizability: 19.239418 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%