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940860-26-4

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Basic Information
CAS No.: 940860-26-4
Name: 1-[4-[4-Nitro-3-(trifluoromethyl)phenyl]-1-piperazinyl]ethanone
Molecular Structure:
Molecular Structure of 940860-26-4 (1-[4-[4-Nitro-3-(trifluoromethyl)phenyl]-1-piperazinyl]ethanone)
Formula: C13H14F3N3O3
Molecular Weight: 317.26
Synonyms: 1-(4-(4-nitro-2-(trifluoromethyl)phenyl)piperazin-1-yl)ethanone;1-[4-[4-Nitro-3-(trifluoromethyl)phenyl]-1-piperazinyl]ethanone
Density: 1.383g/cm3
Boiling Point: 486.9 °C at 760 mmHg
Flash Point: 248.3 °C
PSA: 69.37000
LogP: 2.80820
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Specification

The 1-[4-[4-Nitro-3-(trifluoromethyl)phenyl]-1-piperazinyl]ethanone, with CAS registry number 940860-26-4, has the systematic name of 1-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone. Besides this, it is also called ethanone, 1-[4-[4-nitro-3-(trifluoromethyl)phenyl]-1-piperazinyl]-. And the chemical formula of this chemical is C13H14F3N3O3.

Physical properties of 1-[4-[4-Nitro-3-(trifluoromethyl)phenyl]-1-piperazinyl]ethanone: (1)ACD/LogP: 2.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.76; (4)ACD/LogD (pH 7.4): 2.76; (5)#H bond acceptors: 6; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 69.37 Å2; (9)Index of Refraction: 1.529; (10)Molar Refractivity: 70.75 cm3; (11)Molar Volume: 229.3 cm3; (12)Polarizability: 28.04×10-24cm3; (13)Surface Tension: 44.2 dyne/cm; (14)Enthalpy of Vaporization: 75.27 kJ/mol; (15)Vapour Pressure: 1.24E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)N1CCN(CC1)c2ccc(c(c2)C(F)(F)F)[N+](=O)[O-]
(2)InChI: InChI=1/C13H14F3N3O3/c1-9(20)17-4-6-18(7-5-17)10-2-3-12(19(21)22)11(8-10)13(14,15)16/h2-3,8H,4-7H2,1H3
(3)InChIKey: SJCCKUWOXABENF-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C13H14F3N3O3/c1-9(20)17-4-6-18(7-5-17)10-2-3-12(19(21)22)11(8-10)13(14,15)16/h2-3,8H,4-7H2,1H3
(5)Std. InChIKey: SJCCKUWOXABENF-UHFFFAOYSA-N