Back to Search
Molecule
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
Identifiers
CAS Registry Number
71735-32-5
SMILES
O=C(n1ccnc1)C(F)(F)C(F)(F)F
InChI Key
VZUSRIIEPFQBNE-UHFFFAOYSA-N
InChI
InChI=1S/C6H3F5N2O/c7-5(8,6(9,10)11)4(14)13-2-1-12-3-13/h1-3H
Names and Synonyms
- 2,2,3,3,3-Pentafluoro-1-(1H-Imidazol-1-Yl)-1-Propanone Synonym
- 1-Propanone, 2,2,3,3,3-pentafluoro-1-(1H-imidazol-1-yl)- Synonym
- 1H-Imidazole, 1-(2,2,3,3,3-pentafluoro-1-oxopropyl)- Synonym
- 2,2,3,3,3-Pentafluoro-1-(1H-imidazol-1-yl)-1-propanone Synonym
- NSC 377653 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.09 g/mol | CAS Common Chemistry |
| 214.09299999999996 g/mol | RDKit | |
| 214.093 g/mol | RDKit | |
| 215.101 g/mol | chempirical lib | |
| 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 |
| 2 | 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 214.016553816 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.
External Resources
Convert
Quick conversion
MW = 214.09 g/mol. Edit any field — others recompute live.
