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Molecule
5-(Trifluoromethyl)-1H-Imidazole
CAS: 33468-69-8 · C4H3F3N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33468-69-8
- Molecular Formula
- C4H3F3N2
- Molecular Mass
- 136.08 g/mol
Identifiers
CAS Registry Number
33468-69-8
SMILES
FC(F)(F)c1cnc[nH]1
InChI Key
DFLGRTIPTPCKPJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H3F3N2/c5-4(6,7)3-1-8-2-9-3/h1-2H,(H,8,9)
Names and Synonyms
- 5-(Trifluoromethyl)-1H-Imidazole Synonym
- 1H-Imidazole, 5-(trifluoromethyl)- Synonym
- 1H-Imidazole, 4-(trifluoromethyl)- Synonym
- Imidazole, 4-(trifluoromethyl)- Synonym
- 5-(Trifluoromethyl)-1H-imidazole Synonym
- 4-(Trifluoromethyl)imidazole Synonym
- 4-Trifluoromethyl-1H-imidazole Synonym
- 5-Trifluoromethylimidazole Synonym
- 5-Trifluoromethyl-1H-imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.08 g/mol | CAS Common Chemistry |
| 136.076 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H3F3N2/c5-4(6,7)3-1-8-2-9-3/h1-2H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=DFLGRTIPTPCKPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128-132 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 5-(Trifluoromethyl)-1H-imidazole | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 1.4284999999999997 | RDKit |
| 1.4285 | RDKit | |
| Molar Refractivity | 23.589699999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 136.024832756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 136.08 g/mol. Edit any field — others recompute live.
