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Molecule
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
Identifiers
CAS Registry Number
154992-24-2
SMILES
CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCCO
InChI Key
ARBYGDBJECGMGA-UHFFFAOYSA-N
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
Names and Synonyms
- 4-[3-(4-Hydroxybutyl)-4,4-Dimethyl-2,5-Dioxo-1-Imidazolidinyl]-2-(Trifluoromethyl)Benzonitrile Synonym
- Benzonitrile, 4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxo-1-imidazolidinyl]-2-(trifluoromethyl)- Synonym
- 4-[3-(4-Hydroxybutyl)-4,4-dimethyl-2,5-dioxo-1-imidazolidinyl]-2-(trifluoromethyl)benzonitrile Synonym
- RU 58841 Synonym
- 4-(4,4-Dimethyl-2,5-dioxo-3-(4-hydroxybutyl)1-imidazolidinyl)-2-(trifluoromethyl)benzonitrile Synonym
- 4-[3-(4-Hydroxybutyl)-4,4-dimethyl-2,5-dioxo-1-imidazolidinyl]-2-trifluoromethylbenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 369.34 g/mol | CAS Common Chemistry |
| 369.3430000000002 g/mol | RDKit | |
| 369.343 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 |
| 2.8968 | RDKit | |
| 3.09 | chempirical lib | |
| Molar Refractivity | 86.14580000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4706 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 369.13002609599994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 369.34 g/mol. Edit any field — others recompute live.
