Back to Search
Molecule
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
Identifiers
CAS Registry Number
32477-35-3
SMILES
O=C(n1ccnc1)C(F)(F)C(F)(F)C(F)(F)F
InChI Key
MSYHGYDAVLDKCE-UHFFFAOYSA-N
InChI
InChI=1S/C7H3F7N2O/c8-5(9,6(10,11)7(12,13)14)4(17)16-2-1-15-3-16/h1-3H
Names and Synonyms
- N-(Heptafluorobutyryl)Imidazole Common Name
- 1-Butanone, 2,2,3,3,4,4,4-heptafluoro-1-(1H-imidazol-1-yl)- Synonym
- Imidazole, 1-(heptafluorobutyryl)- Synonym
- 1H-Imidazole, 1-(2,2,3,3,4,4,4-heptafluoro-1-oxobutyl)- Synonym
- 2,2,3,3,4,4,4-Heptafluoro-1-(1H-imidazol-1-yl)-1-butanone Synonym
- N-(Heptafluorobutyryl)imidazole Synonym
- 1-(Heptafluorobutyryl)imidazole Synonym
- NSC 151966 Synonym
- 2,2,3,3,4,4,4-Heptafluoro-1-imidazol-1-ylbutan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.10 g/mol | CAS Common Chemistry |
| 264.09999999999997 g/mol | RDKit | |
| 264.1 g/mol | RDKit | |
| 265.108 g/mol | chempirical lib | |
| 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 |
| 2 | 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 |
| 2.3562 | RDKit | |
| Molar Refractivity | 38.8025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| Exact Mass | 264.013360256 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 = 264.10 g/mol. Edit any field — others recompute live.
