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2-Cyano-N-[4-(Trifluoromethyl)Phenyl]Acetamide
CAS: 24522-30-3 | C10H7F3N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24522-30-3
Molecular Formula:
C10H7F3N2O
Molecular Mass:
228.17 g/mol
Names and Synonyms:
2-Cyano-N-[4-(Trifluoromethyl)Phenyl]Acetamide
Acetamide, 2-cyano-N-[4-(trifluoromethyl)phenyl]-
p-Acetotoluidide, 2-cyano-α,α,α-trifluoro-
2-Cyano-N-[4-(trifluoromethyl)phenyl]acetamide
Identifiers:
SMILES:
N#CCC(=O)Nc1ccc(C(F)(F)F)cc1
InChI:
InChI=1S/C10H7F3N2O/c11-10(12,13)7-1-3-8(4-2-7)15-9(16)5-6-14/h1-4H,5H2,(H,15,16)
Key Properties
Melting Point
145-147 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
0 ppm
| 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 | 228.17 g/mol | CAS Common Chemistry |
| 228.17299999999994 g/mol | RDKit | |
| 228.051047504 g/mol | RDKit | |
| Canonical SMILES | N#CCC(=O)NC1=CC=C(C=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10H7F3N2O/c11-10(12,13)7-1-3-8(4-2-7)15-9(16)5-6-14/h1-4H,5H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=JBNCFFDGYDZEEN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145-147 °C | CAS Common Chemistry |
| Name | 2-Cyano-N-[4-(trifluoromethyl)phenyl]acetamide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.89 Ų | RDKit |
| LogP | 2.5575800000000006 | RDKit |
| Molar Refractivity | 50.303700000000006 | RDKit |
