6-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-b]pyridine

• ChemBase ID: 864454
• Molecular Formular: C13H7F4N3
• Molecular Mass: 281.2083928
• Monoisotopic Mass: 281.05761012
• SMILES: c1(C(F)(F)F)cc(c2cc3c([nH]cn3)nc2)ccc1F
• Canonical SMILES: Fc1ccc(cc1C(F)(F)F)c1cnc2c(c1)nc[nH]2
• InChI: InChI=1S/C13H7F4N3/c14-10-2-1-7(3-9(10)13(15,16)17)8-4-11-12(18-5-8)20-6-19-11/h1-6H,(H,18,19,20)
• InChIKey: DKJUHEMMQFCTSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 6-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-b]pyridine
• Synonyms: 6-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.879322
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0763412
• LogD (pH = 7.4): 3.077047
• Log P: 3.0770695
• Molar Refractivity: 64.0905 cm^3
• Polarizability: 24.757025 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.87
• LOG S: -3.7
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2