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2,2,3,3,3-Pentafluoro-1-(1H-Imidazol-1-Yl)-1-Propanone
CAS: 71735-32-5 | C6H3F5N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
71735-32-5
Molecular Formula:
C6H3F5N2O
Molecular Mass:
214.09 g/mol
Names and Synonyms:
2,2,3,3,3-Pentafluoro-1-(1H-Imidazol-1-Yl)-1-Propanone
1-Propanone, 2,2,3,3,3-pentafluoro-1-(1H-imidazol-1-yl)-
1H-Imidazole, 1-(2,2,3,3,3-pentafluoro-1-oxopropyl)-
2,2,3,3,3-Pentafluoro-1-(1H-imidazol-1-yl)-1-propanone
NSC 377653
Identifiers:
SMILES:
O=C(n1ccnc1)C(F)(F)C(F)(F)F
InChI:
InChI=1S/C6H3F5N2O/c7-5(8,6(9,10)11)4(14)13-2-1-12-3-13/h1-3H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.09 g/mol | CAS Common Chemistry |
| 214.09299999999996 g/mol | RDKit | |
| 214.016553816 g/mol | RDKit | |
| Canonical SMILES | O=C(N1C=NC=C1)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6H3F5N2O/c7-5(8,6(9,10)11)4(14)13-2-1-12-3-13/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=VZUSRIIEPFQBNE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2,3,3,3-Pentafluoro-1-(1H-imidazol-1-yl)-1-propanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.89 Ų | RDKit |
| LogP | 1.7209 | RDKit |
| Molar Refractivity | 33.855500000000006 | RDKit |
