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N-(Heptafluorobutyryl)Imidazole
CAS: 32477-35-3 | C7H3F7N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32477-35-3
Molecular Formula:
C7H3F7N2O
Molecular Mass:
264.10 g/mol
Names and Synonyms:
N-(Heptafluorobutyryl)Imidazole
1-Butanone, 2,2,3,3,4,4,4-heptafluoro-1-(1H-imidazol-1-yl)-
Imidazole, 1-(heptafluorobutyryl)-
1H-Imidazole, 1-(2,2,3,3,4,4,4-heptafluoro-1-oxobutyl)-
2,2,3,3,4,4,4-Heptafluoro-1-(1H-imidazol-1-yl)-1-butanone
N-(Heptafluorobutyryl)imidazole
1-(Heptafluorobutyryl)imidazole
NSC 151966
2,2,3,3,4,4,4-Heptafluoro-1-imidazol-1-ylbutan-1-one
Identifiers:
SMILES:
O=C(n1ccnc1)C(F)(F)C(F)(F)C(F)(F)F
InChI:
InChI=1S/C7H3F7N2O/c8-5(9,6(10,11)7(12,13)14)4(17)16-2-1-15-3-16/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 | 264.10 g/mol | CAS Common Chemistry |
| 264.09999999999997 g/mol | RDKit | |
| 264.013360256 g/mol | RDKit | |
| Canonical SMILES | O=C(N1C=NC=C1)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3F7N2O/c8-5(9,6(10,11)7(12,13)14)4(17)16-2-1-15-3-16/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=MSYHGYDAVLDKCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(Heptafluorobutyryl)imidazole | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.89 Ų | RDKit |
| LogP | 2.3562000000000003 | RDKit |
| Molar Refractivity | 38.8025 | RDKit |
