4-[2-(trifluoromethoxy)phenyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 59992
• Molecular Formular: C13H12F3N3O
• Molecular Mass: 283.2490896
• Monoisotopic Mass: 283.09324668
• SMILES: c12C(c3c(OC(F)(F)F)cccc3)NCCc1nc[nH]2
• Canonical SMILES: FC(Oc1ccccc1C1NCCc2c1[nH]cn2)(F)F
• InChI: InChI=1S/C13H12F3N3O/c14-13(15,16)20-10-4-2-1-3-8(10)11-12-9(5-6-17-11)18-7-19-12/h1-4,7,11,17H,5-6H2,(H,18,19)
• InChIKey: HKXJDKJXHXHBBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(trifluoromethoxy)phenyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 4-[2-(trifluoromethoxy)phenyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 4-[2-(Trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine; 4-(2-(trifluoromethoxy)phenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

Database IDs

• MDL Number: MFCD09996859
• PubChem SID: 162064755
• PubChem CID: 42648464

CALCULATED PROPERTIES

• Acid pKa: 13.557938
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8749961
• LogD (pH = 7.4): 2.409814
• Log P: 2.6181893
• Molar Refractivity: 62.2232 cm^3
• Polarizability: 24.811563 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false