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

• ChemBase ID: 59986
• Molecular Formular: C12H10F3N3
• Molecular Mass: 253.2231096
• Monoisotopic Mass: 253.082682
• SMILES: c12C(c3c(c(c(cc3)F)F)F)NCCc1nc[nH]2
• Canonical SMILES: Fc1ccc(c(c1F)F)C1NCCc2c1[nH]cn2
• InChI: InChI=1S/C12H10F3N3/c13-7-2-1-6(9(14)10(7)15)11-12-8(3-4-16-11)17-5-18-12/h1-2,5,11,16H,3-4H2,(H,17,18)
• InChIKey: APFJSIGNFYINTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3,4-trifluorophenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 4-(2,3,4-trifluorophenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 4-(2,3,4-Trifluorophenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

Database IDs

• MDL Number: MFCD09996855
• PubChem SID: 162064749
• PubChem CID: 42648460

CALCULATED PROPERTIES

• Acid pKa: 13.557709
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.23158205
• LogD (pH = 7.4): 1.5119014
• Log P: 1.6151837
• Molar Refractivity: 59.8021 cm^3
• Polarizability: 22.142128 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false