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Molecule
N-[4-Cyano-3-(Trifluoromethyl)Phenyl]-2-Methylacrylamide
CAS: 90357-53-2 · C12H9F3N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 90357-53-2
- Molecular Formula
- C12H9F3N2O
- Molecular Mass
- 254.21 g/mol
Identifiers
CAS Registry Number
90357-53-2
SMILES
C=C(C)C(O)=Nc1ccc(C#N)c(C(F)(F)F)c1
InChI Key
HHWDZLSGDDXUSM-UHFFFAOYSA-N
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)
Names and Synonyms
- N-[4-Cyano-3-(Trifluoromethyl)Phenyl]-2-Methylacrylamide Common Name
- 2-Propenamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl- Synonym
- N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-propenamide Synonym
- N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methylacrylamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.21 g/mol | CAS Common Chemistry |
| 254.21099999999993 g/mol | RDKit | |
| 254.211 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 |
| 3.7412 | RDKit | |
| Molar Refractivity | 60.69680000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 254.066697568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
External Resources
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MW = 254.21 g/mol. Edit any field — others recompute live.
