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N-[4-Cyano-3-(Trifluoromethyl)Phenyl]-2-Methylacrylamide
CAS: 90357-53-2 | C12H9F3N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
90357-53-2
Molecular Formula:
C12H9F3N2O
Molecular Mass:
254.21 g/mol
Names and Synonyms:
N-[4-Cyano-3-(Trifluoromethyl)Phenyl]-2-Methylacrylamide
2-Propenamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-
N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-propenamide
N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methylacrylamide
Identifiers:
SMILES:
C=C(C)C(O)=Nc1ccc(C#N)c(C(F)(F)F)c1
InChI:
InChI=1S/C12H9F3N2O/c1-7(2)11(18)17-9-4-3-8(6-16)10(5-9)12(13,14)15/h3-5H,1H2,2H3,(H,17,18)
Key Properties
Melting Point
137-139 °C
CAS Common Chemistry
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 |
|---|
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 | 254.21 g/mol | CAS Common Chemistry |
| 254.21099999999993 g/mol | RDKit | |
| 254.066697568 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1C(F)(F)F)NC(=O)C(=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H9F3N2O/c1-7(2)11(18)17-9-4-3-8(6-16)10(5-9)12(13,14)15/h3-5H,1H2,2H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=HHWDZLSGDDXUSM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137-139 °C | CAS Common Chemistry |
| Name | N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methylacrylamide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.38 Ų | RDKit |
| LogP | 3.7411800000000017 | RDKit |
| Molar Refractivity | 60.69680000000001 | RDKit |
