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Molecule
1-(Trifluoroacetyl)Imidazole
CAS: 1546-79-8 · C5H3F3N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1546-79-8
- Molecular Formula
- C5H3F3N2O
- Molecular Mass
- 164.09 g/mol
Identifiers
CAS Registry Number
1546-79-8
SMILES
O=C(n1ccnc1)C(F)(F)F
InChI Key
SINBGNJPYWNUQI-UHFFFAOYSA-N
InChI
InChI=1S/C5H3F3N2O/c6-5(7,8)4(11)10-2-1-9-3-10/h1-3H
Names and Synonyms
- 1-(Trifluoroacetyl)Imidazole Synonym
- Ethanone, 2,2,2-trifluoro-1-(1H-imidazol-1-yl)- Synonym
- Imidazole, 1-(trifluoroacetyl)- Synonym
- 1H-Imidazole, 1-(trifluoroacetyl)- Synonym
- 2,2,2-Trifluoro-1-(1H-imidazol-1-yl)ethanone Synonym
- N-(Trifluoroacetyl)imidazole Synonym
- 1-(Trifluoroacetyl)imidazole Synonym
- NSC 151965 Synonym
- 1-Trifluoroacetylimidazolium Synonym
- 2,2,2-Trifluoro-1-imidazol-1-ylethanone Synonym
- 2,2,2-Trifluoro-1-(1H-imidazol-1-yl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.09 g/mol | CAS Common Chemistry |
| 164.08599999999998 g/mol | RDKit | |
| 164.086 g/mol | RDKit | |
| 165.094 g/mol | chempirical lib | |
| Boiling Point | 137-138 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(N1C=NC=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C5H3F3N2O/c6-5(7,8)4(11)10-2-1-9-3-10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=SINBGNJPYWNUQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Trifluoroacetyl)imidazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.89 Ų | RDKit |
| LogP | 1.0856 | RDKit |
| 1.03 | chempirical lib | |
| Molar Refractivity | 28.908499999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 164.019747376 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 164.09 g/mol. Edit any field — others recompute live.
