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RU 58841
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Name

RU 58841

 EINECS 1592732-453-0
CAS No. 154992-24-2 Density 1.397 g/cm3
PSA 84.64000 LogP 2.89968
Solubility N/A Melting Point N/A
Formula C17H18F3N3O3 Boiling Point 493.588 °C at 760 mmHg
Molecular Weight 369.343 Flash Point 252.313 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 154992-24-2 (RU 58841) Hazard Symbols N/A
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;

Article Data 3

RU 58841 Synthetic route

4753-59-7

4-Bromobutyl acetate

143782-20-1

4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile

154992-24-2

4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

Conditions
ConditionsYield
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%

toluene ethanol

4753-59-7

4-Bromobutyl acetate

143782-20-1

4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile

154992-24-2

4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

Conditions
ConditionsYield
In N-methyl-acetamide; methanol; ethanol; dichloromethane; water
654-70-6

4-amino-2-trifluoromethylbenzonitrile

154992-24-2

4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

Conditions
ConditionsYield
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
1259327-69-9

2-bromo-N-(4-cyano-3-(trifluoromethyl)phenyl)-2-methylpropanamide

154992-24-2

4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

Conditions
ConditionsYield
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

N-[4-cyano-3-(tri-fluoromethyl)phenyl]-2-methyl-2-nitropropanamide

154992-24-2

4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

Conditions
ConditionsYield
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
208122-09-2

2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide

154992-24-2

4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

Conditions
ConditionsYield
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

2-bromo-N-(1-{[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl}-1-methylethyl)-2-methylpropanamide

154992-24-2

4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

Conditions
ConditionsYield
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
112-64-1

tetradecanoyl chloride

154992-24-2

4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

RU 58841-myristate

Conditions
ConditionsYield
With triethylamine In chloroform for 24h;55.2%
288-32-4

1H-imidazole

sodium thiosulfate

603-35-0

triphenylphosphine

154992-24-2

4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

192805-64-4

4-(4,4-dimethyl-2,5-dioxo-3-(4-iodobutyl)-1-imidazolidinyl)-2-(trifluoromethyl)-benzonitrile

Conditions
ConditionsYield
With iodine In dichloromethane
water+ice

water+ice

108-23-6

isopropyl chloroformate

154992-24-2

4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

6482-34-4

bis-2-propyl carbonate

Conditions
ConditionsYield
With 2-(Dimethylamino)pyridine; sodium chloride In pyridine; toluene

RU 58841 Specification

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

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