The IUPAC name of 2-Fluoro-3-bromo-5-trifluoromethylpyridine is 3-bromo-2-fluoro-5-(trifluoromethyl)pyridine. With the CAS registry number 1031929-01-7, it is also named as Pyridine, 3-bromo-2-fluoro-5-(trifluoromethyl)-. In addition, its molecular formula is C6H2BrF4N and its molecular weight is 243.98.
The other characteristics of 2-Fluoro-3-bromo-5-trifluoromethylpyridine can be summarized as: (1)ACD/LogP: 2.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.55; (4)ACD/LogD (pH 7.4): 2.55; (5)ACD/BCF (pH 5.5): 51.34; (6)ACD/BCF (pH 7.4): 51.34; (7)ACD/KOC (pH 5.5): 583.37; (8)ACD/KOC (pH 7.4): 583.37; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 12.89 Å2; (13)Index of Refraction: 1.454; (14)Molar Refractivity: 37 cm3; (15)Molar Volume: 136.5 cm3; (16)Polarizability: 14.67×10-24cm3; (17)Surface Tension: 28.7 dyne/cm; (18)Density: 1.786 g/cm3; (19)Flash Point: 56.2 °C; (20)Enthalpy of Vaporization: 38.9 kJ/mol; (21)Boiling Point: 169.3 °C at 760 mmHg; (22)Vapour Pressure: 2.06 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Brc1cc(cnc1F)C(F)(F)F
(2)InChI: InChI=1/C6H2BrF4N/c7-4-1-3(6(9,10)11)2-12-5(4)8/h1-2H
(3)InChIKey: HKACHYLUXHBYMO-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C6H2BrF4N/c7-4-1-3(6(9,10)11)2-12-5(4)8/h1-2H
(5)Std. InChIKey: HKACHYLUXHBYMO-UHFFFAOYSA-N
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