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1H-Imidazol-1-Yl(2,3,4,5,6-Pentafluorophenyl)Methanone
CAS: 75641-06-4 | C10H3F5N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75641-06-4
Molecular Formula:
C10H3F5N2O
Molecular Mass:
262.14 g/mol
Names and Synonyms:
1H-Imidazol-1-Yl(2,3,4,5,6-Pentafluorophenyl)Methanone
Methanone, 1H-imidazol-1-yl(2,3,4,5,6-pentafluorophenyl)-
1H-Imidazole, 1-(pentafluorobenzoyl)-
1H-Imidazol-1-yl(2,3,4,5,6-pentafluorophenyl)methanone
NSC 379661
Identifiers:
SMILES:
O=C(c1c(F)c(F)c(F)c(F)c1F)n1ccnc1
InChI:
InChI=1S/C10H3F5N2O/c11-5-4(10(18)17-2-1-16-3-17)6(12)8(14)9(15)7(5)13/h1-3H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 262.14 g/mol | CAS Common Chemistry |
| 262.137 g/mol | RDKit | |
| 262.016553816 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C(F)=C(F)C(F)=C(F)C1F)N2C=NC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H3F5N2O/c11-5-4(10(18)17-2-1-16-3-17)6(12)8(14)9(15)7(5)13/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=DOLREFXBQXCDOR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Imidazol-1-yl(2,3,4,5,6-pentafluorophenyl)methanone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.89 Ų | RDKit |
| LogP | 2.2671 | RDKit |
| Molar Refractivity | 48.187500000000014 | RDKit |
