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Molecule
2-Cyano-N-[4-(Trifluoromethyl)Phenyl]Acetamide
CAS: 24522-30-3 · C10H7F3N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24522-30-3
- Molecular Formula
- C10H7F3N2O
- Molecular Mass
- 228.17 g/mol
Identifiers
CAS Registry Number
24522-30-3
SMILES
N#CCC(=O)Nc1ccc(C(F)(F)F)cc1
InChI Key
JBNCFFDGYDZEEN-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-Cyano-N-[4-(Trifluoromethyl)Phenyl]Acetamide Synonym
- Acetamide, 2-cyano-N-[4-(trifluoromethyl)phenyl]- Synonym
- p-Acetotoluidide, 2-cyano-α,α,α-trifluoro- Synonym
- 2-Cyano-N-[4-(trifluoromethyl)phenyl]acetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.17 g/mol | CAS Common Chemistry |
| 228.17299999999994 g/mol | RDKit | |
| 228.173 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 |
| 2.5576 | RDKit | |
| Molar Refractivity | 50.303700000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 228.051047504 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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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 = 228.17 g/mol. Edit any field — others recompute live.
