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5-(4-Fluorophenyl)-1,3-Cyclohexanedione
CAS: 55579-72-1 | C12H11FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 55579-72-1
- Molecular Formula
- C12H11FO2
- Molecular Mass
- 206.22 g/mol
Identifiers
CAS Registry Number
55579-72-1
SMILES
O=C1CC(=O)CC(c2ccc(F)cc2)C1
InChI Key
LBTLJACXBCUFEF-UHFFFAOYSA-N
InChI
InChI=1S/C12H11FO2/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-4,9H,5-7H2
Names and Synonyms
- 5-(4-Fluorophenyl)-1,3-Cyclohexanedione Systematic Name
- 1,3-Cyclohexanedione, 5-(4-fluorophenyl)- Synonym
- 5-(4-Fluorophenyl)-1,3-cyclohexanedione Synonym
- 5-(4-Fluorophenyl)cyclohexane-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.22 g/mol | CAS Common Chemistry |
| 206.21599999999998 g/mol | RDKit | |
| 206.216 g/mol | RDKit | |
| Canonical SMILES | O=C1CC(=O)CC(C2=CC=C(F)C=C2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H11FO2/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-4,9H,5-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LBTLJACXBCUFEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(4-Fluorophenyl)-1,3-cyclohexanedione | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.2314 | RDKit |
| Molar Refractivity | 53.00600000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 206.074307812 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
Related
Related molecules
Other compounds with formula C12H11FO2.
