3-[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]phenol

• ChemBase ID: 464459
• Molecular Formular: C11H9F3N2O
• Molecular Mass: 242.1971696
• Monoisotopic Mass: 242.06669758
• SMILES: n1(c(ncc1)c1cc(O)ccc1)CC(F)(F)F
• Canonical SMILES: Oc1cccc(c1)c1nccn1CC(F)(F)F
• InChI: InChI=1S/C11H9F3N2O/c12-11(13,14)7-16-5-4-15-10(16)8-2-1-3-9(17)6-8/h1-6,17H,7H2
• InChIKey: URCGLCPFJVPOSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]phenol
• IUPAC Traditional name: 3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]phenol
• Synonyms: 3-[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.524981
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.217523
• LogD (pH = 7.4): 2.7345884
• Log P: 2.754753
• Molar Refractivity: 66.4421 cm^3
• Polarizability: 20.907587 Å^3
• Polar Surface Area: 38.05 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: 2.45
• LOG S: -2.48
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3