3-(4-Trifluoromethyl-1H-imidazol-2-yl)pyridine

The systematic name of 3-(4-Trifluoromethyl-1H-imidazol-2-yl)pyridine is 3-[4-(trifluoromethyl)-1H-imidazol-2-yl]pyridine. With the CAS registry number 33468-84-7, it is also named as 2-(3-Pyridyl)-4-(trifluoromethyl)imidazole. The product's molecular formula is C₉H₆F₃N₃ and molecular weight is 213.16.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.38; (4)ACD/LogD (pH 7.4): 1.38; (5)ACD/BCF (pH 5.5): 6.52; (6)ACD/BCF (pH 7.4): 6.55; (7)ACD/KOC (pH 5.5): 133.02; (8)ACD/KOC (pH 7.4): 133.55; (9)H bond acceptors: 3; (10)H bond donors: 1; (11)Freely Rotating Bonds: 1; (12)Polar Surface Area: 41.57 Å²; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 46.44 cm³; (15)Molar Volume: 152.9 cm³; (16)Polarizability: 18.41×10^-24cm³; (17)Surface Tension: 40.4 dyne/cm; (18)Density: 1.393 g/cm³; (19)Flash Point: 178.2 °C; (20)Melting point: 228-229 °C; (21)Enthalpy of Vaporization: 59.37 kJ/mol; (22)Boiling Point: 371 °C at 760 mmHg; (23)Vapour Pressure: 2.26E-05 mmHg at 25 °C.

Preparation of 3-(4-Trifluoromethyl-1H-imidazol-2-yl)pyridine: this chemical can be prepared by Pyridine-3-carbaldehyde and 3,3-Dibromo-1,1,1-trifluoro-propan-2-one.



This reaction needs NaOAc, H₂O, MeOH, RT and conc. NH₄OH to heating. The reaction time is 30 min.

Uses of 3-(4-Trifluoromethyl-1H-imidazol-2-yl)pyridine: it can get 2-Pyridin-3-yl-1H-imidazole-4-carbonitrile.



This reaction needs aq. NH₃ and methanol at temperature of 60 °C. The reaction time is 24 hours. The yield is 86 %.

People can use the following data to convert to the molecule structure.
SMILES:FC(F)(F)c1cnc(n1)c2cnccc2
InChI:InChI=1/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-UHFFFAOYAQ
Std. 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)
Std. InChIKey:BSIXIBWASJDSKW-UHFFFAOYSA-N