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| CAS No.: | 154992-24-2 |
|---|---|
| Name: | RU 58841 |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C17H18F3N3O3 |
| Molecular Weight: | 369.343 |
| Synonyms: | 4-(4,4-Dimethyl-2,5-dioxo-3-(4-hydroxybutyl)1-imidazolidinyl)-2-(trifluoromethyl)benzonitrile;4-[3-(4-Hydroxybutyl)-4,4-dimethyl-2,5-dioxo-1-imidazolidinyl]-2-trifluoromethylbenzonitrile;RU 58841; |
| EINECS: | 1592732-453-0 |
| Density: | 1.397 g/cm3 |
| Boiling Point: | 493.588 °C at 760 mmHg |
| Flash Point: | 252.313 °C |
| PSA: | 84.64000 |
| LogP: | 2.89968 |
4-Bromobutyl acetate
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
| Conditions | Yield |
|---|---|
| Stage #1: 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile With sodium hydride In N,N-dimethyl-formamide; mineral oil for 0.25h; Stage #2: 4-Bromobutyl acetate In N,N-dimethyl-formamide; mineral oil at 50℃; for 2h; | 80% |
4-Bromobutyl acetate
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
| Conditions | Yield |
|---|---|
| In N-methyl-acetamide; methanol; ethanol; dichloromethane; water |
4-amino-2-trifluoromethylbenzonitrile
4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
| Conditions | Yield |
|---|---|
| Multi-step reaction with 7 steps 1.1: potassium carbonate / 1,2-dichloro-ethane / 14 h / 20 °C 2.1: sodium nitrite / N,N-dimethyl-formamide / 14 h / 20 °C 3.1: iron; hydrogenchloride / isopropyl alcohol; ethanol; water / 1 h / 90 °C 4.1: potassium carbonate / 1,2-dichloro-ethane / 14 h 5.1: sodium nitrite / N,N-dimethyl-formamide / 14 h / 20 °C 6.1: N,N-dimethyl-formamide / 7 h / 110 °C 7.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.25 h 7.2: 2 h / 50 °C View Scheme |
2-bromo-N-(4-cyano-3-(trifluoromethyl)phenyl)-2-methylpropanamide
4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
| Conditions | Yield |
|---|---|
| Multi-step reaction with 6 steps 1.1: sodium nitrite / N,N-dimethyl-formamide / 14 h / 20 °C 2.1: iron; hydrogenchloride / isopropyl alcohol; ethanol; water / 1 h / 90 °C 3.1: potassium carbonate / 1,2-dichloro-ethane / 14 h 4.1: sodium nitrite / N,N-dimethyl-formamide / 14 h / 20 °C 5.1: N,N-dimethyl-formamide / 7 h / 110 °C 6.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.25 h 6.2: 2 h / 50 °C View Scheme |
4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1.1: iron; hydrogenchloride / isopropyl alcohol; ethanol; water / 1 h / 90 °C 2.1: potassium carbonate / 1,2-dichloro-ethane / 14 h 3.1: sodium nitrite / N,N-dimethyl-formamide / 14 h / 20 °C 4.1: N,N-dimethyl-formamide / 7 h / 110 °C 5.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.25 h 5.2: 2 h / 50 °C View Scheme |
2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: potassium carbonate / 1,2-dichloro-ethane / 14 h 2.1: sodium nitrite / N,N-dimethyl-formamide / 14 h / 20 °C 3.1: N,N-dimethyl-formamide / 7 h / 110 °C 4.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.25 h 4.2: 2 h / 50 °C View Scheme |
4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: sodium nitrite / N,N-dimethyl-formamide / 14 h / 20 °C 2.1: N,N-dimethyl-formamide / 7 h / 110 °C 3.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.25 h 3.2: 2 h / 50 °C View Scheme |
tetradecanoyl chloride
4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
| Conditions | Yield |
|---|---|
| With triethylamine In chloroform for 24h; | 55.2% |
1H-imidazole
triphenylphosphine
4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
4-(4,4-dimethyl-2,5-dioxo-3-(4-iodobutyl)-1-imidazolidinyl)-2-(trifluoromethyl)-benzonitrile
| Conditions | Yield |
|---|---|
| With iodine In dichloromethane |
isopropyl chloroformate
4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
bis-2-propyl carbonate
| Conditions | Yield |
|---|---|
| With 2-(Dimethylamino)pyridine; sodium chloride In pyridine; toluene |
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The RU58841 is an organic compound with the formula C17H18F3N3O3. With the CAS registry number 154992-24-2, its IUPAC name is 4-[3-(4-Hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile. Besides, its molecular weight is 369.34. And it should be stored in a cool and dry place.
Physical properties about RU58841: (1)ACD/LogP: 1.601; (2)ACD/LogD (pH 5.5): 1.60; (3)ACD/LogD (pH 7.4): 1.60; (4)ACD/BCF (pH 5.5): 9.71; (5)ACD/BCF (pH 7.4): 9.71; (6)ACD/KOC (pH 5.5): 177.10; (7)ACD/KOC (pH 7.4): 177.10; (8)#H bond acceptors: 6; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Index of Refraction: 1.56; (12)Molar Refractivity: 85.479 cm3; (13)Molar Volume: 264.447 cm3; (14)Polarizability: 33.887 10-24cm3; (15)Surface Tension: 55.1580009460449 dyne/cm; (16)Density: 1.397 g/cm3; (17)Flash Point: 252.313 °C ; (18)Enthalpy of Vaporization: 80.12 kJ/mol; (19)Boiling Point: 493.588 °C at 760 mmHg
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c2cc(N1C(=O)C(N(C1=O)CCCCO)(C)C)ccc2C#N
(2)Std. InChI: InChI=1S/C17H18F3N3O3/c1-16(2)14(25)23(15(26)22(16)7-3-4-8-24)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9,24H,3-4,7-8H2,1-2H3
(3)Std. InChIKey: ARBYGDBJECGMGA-UHFFFAOYSA-N
