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Molecule
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
Identifiers
CAS Registry Number
75641-06-4
SMILES
O=C(c1c(F)c(F)c(F)c(F)c1F)n1ccnc1
InChI Key
DOLREFXBQXCDOR-UHFFFAOYSA-N
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
Names and Synonyms
- 1H-Imidazol-1-Yl(2,3,4,5,6-Pentafluorophenyl)Methanone Systematic Name
- Methanone, 1H-imidazol-1-yl(2,3,4,5,6-pentafluorophenyl)- Synonym
- 1H-Imidazole, 1-(pentafluorobenzoyl)- Synonym
- 1H-Imidazol-1-yl(2,3,4,5,6-pentafluorophenyl)methanone Synonym
- NSC 379661 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.14 g/mol | CAS Common Chemistry |
| 262.137 g/mol | RDKit | |
| 263.145 g/mol | chempirical lib | |
| 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 |
| 2 | 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 |
| 2.24 | chempirical lib | |
| Molar Refractivity | 48.187500000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 262.016553816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 262.14 g/mol. Edit any field — others recompute live.
