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2-Cyano-3-Hydroxy-N-(4-Trifluoromethylphenyl)Crotonamide
CAS: 108605-62-5 | C12H9F3N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108605-62-5
Molecular Formula:
C12H9F3N2O2
Molecular Mass:
270.21 g/mol
Names and Synonyms:
2-Cyano-3-Hydroxy-N-(4-Trifluoromethylphenyl)Crotonamide
2-Butenamide, 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-
2-Cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-2-butenamide
2-Cyano-3-hydroxy-N-(4-trifluoromethylphenyl)crotonamide
2-Cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
Identifiers:
SMILES:
CC(O)=C(C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChI:
InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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20
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.21 g/mol | CAS Common Chemistry |
| 270.061612188 g/mol | RDKit | |
| Canonical SMILES | N#CC(C(=O)NC1=CC=C(C=C1)C(F)(F)F)=C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19) | CAS Common Chemistry |
| InChI Key | InChIKey=UTNUDOFZCWSZMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Cyano-3-hydroxy-N-(4-trifluoromethylphenyl)crotonamide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 73.11999999999999 Ų | RDKit |
| LogP | 2.99948 | RDKit |
| Molar Refractivity | 61.01550000000001 | RDKit |
