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Name |
1-Piperazineethanamine,4-[4,4-bis(4-fluorophenyl)butyl]-N-phenyl- |
EINECS | N/A |
CAS No. | 5522-39-4 | Density | 1.142 g/cm3 |
PSA | 18.51000 | LogP | 5.55540 |
Solubility | N/A | Melting Point |
N/A |
Formula | C28H33F2N3 | Boiling Point | 581.1 °C at 760 mmHg |
Molecular Weight | 449.587 | Flash Point | 305.3 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
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; |
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