Benzenamine,4-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]- (123066-64-8)

The 4-(3,5-Bis(trifluoromethyl)-1H-pyrazol-1-yl)phenylamine, with the cas registry number 123066-64-8, is also called benzenamine, 4-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]-. And the molecular formula of the chemical is C₁₁H₇F₆N₃.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.26; (4)ACD/LogD (pH 7.4): 2.26; (5)ACD/BCF (pH 5.5): 30.53; (6)ACD/BCF (pH 7.4): 30.57; (7)ACD/KOC (pH 5.5): 401.95; (8)ACD/KOC (pH 7.4): 402.51; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 21.06 Å²; (13)Index of Refraction: 1.505; (14)Molar Refractivity: 57.35 cm³; (15)Molar Volume: 193.1 cm³; (16)Polarizability: 22.73×10^-24cm³; (17)Surface Tension: 32.5 dyne/cm; (18)Density: 1.52 g/cm³; (19)Flash Point: 134.3 °C; (20)Enthalpy of Vaporization: 53.83 kJ/mol; (21)Boiling Point: 298.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00127 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c2nn(c1ccc(N)cc1)c(c2)C(F)(F)F
(2)InChI: InChI=1/C11H7F6N3/c12-10(13,14)8-5-9(11(15,16)17)20(19-8)7-3-1-6(18)2-4-7/h1-5H,18H2
(3)InChIKey: XOXBUERZFCPKDR-UHFFFAOYAU