3-[4-(trifluoromethyl)-1H-imidazol-2-yl]pyridine

• ChemBase ID: 798590
• Molecular Formular: C9H6F3N3
• Molecular Mass: 213.1592496
• Monoisotopic Mass: 213.05138187
• SMILES: n1cc(ccc1)c1[nH]cc(n1)C(F)(F)F
• Canonical SMILES: FC(c1c[nH]c(n1)c1cccnc1)(F)F
• InChI: InChI=1S/C9H6F3N3/c10-9(11,12)7-5-14-8(15-7)6-2-1-3-13-4-6/h1-5H,(H,14,15)
• InChIKey: BSIXIBWASJDSKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethyl)-1H-imidazol-2-yl]pyridine
• IUPAC Traditional name: 3-[4-(trifluoromethyl)-1H-imidazol-2-yl]pyridine
• Synonyms: 3-(4-trifluoromethyl-1h-imidazol-2-yl)pyridine

Database IDs

• CAS Number: 33468-84-7

CALCULATED PROPERTIES

• Acid pKa: 10.590471
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9075443
• LogD (pH = 7.4): 1.9250709
• Log P: 1.9255724
• Molar Refractivity: 57.5592 cm^3
• Polarizability: 17.66991 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%