4-[3-(trifluoromethoxy)phenyl]-1H-imidazole

• ChemBase ID: 405561
• Molecular Formular: C10H7F3N2O
• Molecular Mass: 228.1705896
• Monoisotopic Mass: 228.05104751
• SMILES: C(Oc1cc(c2nc[nH]c2)ccc1)(F)(F)F
• Canonical SMILES: FC(Oc1cccc(c1)c1nc[nH]c1)(F)F
• InChI: InChI=1S/C10H7F3N2O/c11-10(12,13)16-8-3-1-2-7(4-8)9-5-14-6-15-9/h1-6H,(H,14,15)
• InChIKey: AGYJRJSUZJZFBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(trifluoromethoxy)phenyl]-1H-imidazole
• IUPAC Traditional name: 4-[3-(trifluoromethoxy)phenyl]-1H-imidazole
• Synonyms: 4-[3-(trifluoromethoxy)phenyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.615542
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8475037
• LogD (pH = 7.4): 3.305977
• Log P: 3.318963
• Molar Refractivity: 46.8473 cm^3
• Polarizability: 19.859285 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.2
• LOG S: -3.6
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2