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4-[3-(4-Hydroxybutyl)-4,4-Dimethyl-2,5-Dioxo-1-Imidazolidinyl]-2-(Trifluoromethyl)Benzonitrile
CAS: 154992-24-2 | C17H18F3N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
154992-24-2
Molecular Formula:
C17H18F3N3O3
Molecular Mass:
369.34 g/mol
Names and Synonyms:
4-[3-(4-Hydroxybutyl)-4,4-Dimethyl-2,5-Dioxo-1-Imidazolidinyl]-2-(Trifluoromethyl)Benzonitrile
Benzonitrile, 4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxo-1-imidazolidinyl]-2-(trifluoromethyl)-
4-[3-(4-Hydroxybutyl)-4,4-dimethyl-2,5-dioxo-1-imidazolidinyl]-2-(trifluoromethyl)benzonitrile
RU 58841
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
Identifiers:
SMILES:
CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCCO
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 369.34 g/mol | CAS Common Chemistry |
| 369.3430000000002 g/mol | RDKit | |
| 369.13002609599994 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1C(F)(F)F)N2C(=O)N(CCCCO)C(C2=O)(C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=ARBYGDBJECGMGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[3-(4-Hydroxybutyl)-4,4-dimethyl-2,5-dioxo-1-imidazolidinyl]-2-(trifluoromethyl)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 84.64 Ų | RDKit |
| LogP | 2.896780000000002 | RDKit |
| Molar Refractivity | 86.14580000000004 | RDKit |
