Back to Search
Molecule
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
Identifiers
CAS Registry Number
108605-62-5
SMILES
CC(O)=C(C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChI Key
UTNUDOFZCWSZMS-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-Cyano-3-Hydroxy-N-(4-Trifluoromethylphenyl)Crotonamide Synonym
- 2-Butenamide, 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]- Synonym
- 2-Cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-2-butenamide Synonym
- 2-Cyano-3-hydroxy-N-(4-trifluoromethylphenyl)crotonamide Synonym
- 2-Cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.21 g/mol | CAS Common Chemistry |
| 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 |
| 73.12 Ų | RDKit | |
| LogP | 2.99948 | RDKit |
| 2.9995 | RDKit | |
| Molar Refractivity | 61.01550000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 270.061612188 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 270.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9F3N2O2.
