5-chloro-2-(trifluoromethyl)-3H-imidazo[4,5-b]pyridine

• ChemBase ID: 266535
• Molecular Formular: C7H3ClF3N3
• Molecular Mass: 221.5670296
• Monoisotopic Mass: 220.99675945
• SMILES: c1([nH]c2nc(ccc2n1)Cl)C(F)(F)F
• Canonical SMILES: Clc1ccc2c(n1)[nH]c(n2)C(F)(F)F
• InChI: InChI=1S/C7H3ClF3N3/c8-4-2-1-3-5(13-4)14-6(12-3)7(9,10)11/h1-2H,(H,12,13,14)
• InChIKey: JIFFIOLNCXHOHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(trifluoromethyl)-3H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 5-chloro-2-(trifluoromethyl)-3H-imidazo[4,5-b]pyridine
• Synonyms: 5-chloro-2-(trifluoromethyl)-3H-imidazo[4,5-b]pyridine

Database IDs

• MDL Number: MFCD11042742
• PubChem SID: 164322445
• PubChem CID: 13118322

CALCULATED PROPERTIES

• Acid pKa: 8.865249
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4887428
• LogD (pH = 7.4): 2.4760993
• Log P: 2.4889088
• Molar Refractivity: 44.0812 cm^3
• Polarizability: 16.420794 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.336

Product Information

• Purity: 95%