2-[4-(trifluoromethyl)-1H-imidazol-2-yl]pyridine

• ChemBase ID: 98538
• Molecular Formular: C9H6F3N3
• Molecular Mass: 213.1592496
• Monoisotopic Mass: 213.05138187
• SMILES: n1c(cccc1)c1nc(c[nH]1)C(F)(F)F
• Canonical SMILES: FC(c1c[nH]c(n1)c1ccccn1)(F)F
• InChI: InChI=1S/C9H6F3N3/c10-9(11,12)7-5-14-8(15-7)6-3-1-2-4-13-6/h1-5H,(H,14,15)
• InChIKey: ACCRSQMCIQOKCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethyl)-1H-imidazol-2-yl]pyridine
• IUPAC Traditional name: 2-[4-(trifluoromethyl)-1H-imidazol-2-yl]pyridine
• Synonyms: 2-(2-pyridyl)-4-trifluoromethylimidazole; 2-Pyridin-2-yl-4-(trifluoromethyl)-1H-imidazole; 2-[4-(Trifluoromethyl)-1H-imidazol-2-yl]pyridine

Database IDs

• CAS Number: 33468-85-8
• PubChem SID: 162105181
• PubChem CID: 38372318

CALCULATED PROPERTIES

• Acid pKa: 9.80502
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3113785
• LogD (pH = 7.4): 2.3097804
• Log P: 2.3114228
• Molar Refractivity: 57.1872 cm^3
• Polarizability: 17.674883 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%