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5522-39-4

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Basic Information
CAS No.: 5522-39-4
Name: difluanazine
Molecular Structure:
Molecular Structure of 5522-39-4 (difluanazine)
Formula: C28H33F2N3
Molecular Weight: 449.587
Synonyms: Piperazine,1-(2-anilinoethyl)-4-[4,4-bis(p-fluorophenyl)butyl]- (7CI,8CI);1-(2-Anilinoethyl)-4-[4,4-bis(p-fluorophenyl)butyl]piperazine;Difluanazine;Difluanine;N-(2-{4-[4,4-Bis(4-fluorophenyl)butyl]piperazin-1-yl}ethyl)aniline;2-[4-[4,4-Bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl-phenyl-amine;
Density: 1.142 g/cm3
Boiling Point: 581.1 °C at 760 mmHg
Flash Point: 305.3 °C
PSA: 18.51000
LogP: 5.55540
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Specification

The 1-Piperazineethanamine,4-[4,4-bis(4-fluorophenyl)butyl]-N-phenyl-, with the CAS registry number 5522-39-4, is also known as Difluanazine. This chemical's molecular formula is C28H33F2N3 and molecular weight is 449.58. What's more, its systematic name is N-(2-{4-[4,4-Bis(4-fluorophenyl)butyl]piperazin-1-yl}ethyl)aniline.

Physical properties of 1-Piperazineethanamine,4-[4,4-bis(4-fluorophenyl)butyl]-N-phenyl- are: (1)ACD/LogP: 4.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.9; (4)ACD/LogD (pH 7.4): 4.45; (5)ACD/BCF (pH 5.5): 35.55; (6)ACD/BCF (pH 7.4): 1251.73; (7)ACD/KOC (pH 5.5): 140.98; (8)ACD/KOC (pH 7.4): 4964.5; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 9.72 Å2; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 131.55 cm3; (15)Molar Volume: 393.5 cm3; (16)Polarizability: 52.15×10-24 cm3; (17)Surface Tension: 44.4 dyne/cm; (18)Density: 1.142 g/cm3; (19)Flash Point: 305.3 °C; (20)Enthalpy of Vaporization: 86.91 kJ/mol; (21)Boiling Point: 581.1 °C at 760 mmHg; (22)Vapour Pressure: 1.7E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(cc1)C(c2ccc(F)cc2)CCCN4CCN(CCNc3ccccc3)CC4
(2)InChI: InChI=1S/C28H33F2N3/c29-25-12-8-23(9-13-25)28(24-10-14-26(30)15-11-24)7-4-17-32-19-21-33(22-20-32)18-16-31-27-5-2-1-3-6-27/h1-3,5-6,8-15,28,31H,4,7,16-22H2
(3)InChIKey:ITBCJAOQRBZXQE-UHFFFAOYSA-N