1,3-Butanedione,4,4,4-trifluoro-1-(3-pyridinyl)- (582-73-0)

The 4,4,4-Trifluoro-1-(pyridine-3-yl)butane-1,3-dione, with CAS registry number 582-73-0, has the systematic name of 4,4,4-trifluoro-1-(pyridin-3-yl)butane-1,3-dione. Besides this, it is also called 1,3-Butanedione, 4,4,4-trifluoro-1-(3-pyridyl)-. And the chemical formula of this chemical is C₉H₆F₃NO_2.

Physical properties of 4,4,4-Trifluoro-1-(pyridine-3-yl)butane-1,3-dione: (1)ACD/LogP: 2.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.8; (4)ACD/LogD (pH 7.4): 1.47; (5)ACD/BCF (pH 5.5): 72.18; (6)ACD/BCF (pH 7.4): 3.34; (7)ACD/KOC (pH 5.5): 665.37; (8)ACD/KOC (pH 7.4): 30.77; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 47.03 Å²; (13)Index of Refraction: 1.461; (14)Molar Refractivity: 44.12 cm³; (15)Molar Volume: 160.7 cm³; (16)Polarizability: 17.49×10^-24cm³; (17)Surface Tension: 36.4 dyne/cm; (18)Enthalpy of Vaporization: 51.45 kJ/mol; (19)Vapour Pressure: 0.00492 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1cccnc1)CC(=O)C(F)(F)F
(2)InChI: InChI=1/C9H6F3NO2/c10-9(11,12)8(15)4-7(14)6-2-1-3-13-5-6/h1-3,5H,4H2
(3)InChIKey: MXVYPMBHALRMDU-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C9H6F3NO2/c10-9(11,12)8(15)4-7(14)6-2-1-3-13-5-6/h1-3,5H,4H2
(5)Std. InChIKey: MXVYPMBHALRMDU-UHFFFAOYSA-N