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4,4,4-Trifluoro-1-(2-Furanyl)-1,3-Butanedione
CAS: 326-90-9 | C8H5F3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
326-90-9
Molecular Formula:
C8H5F3O3
Molecular Mass:
206.12 g/mol
Names and Synonyms:
4,4,4-Trifluoro-1-(2-Furanyl)-1,3-Butanedione
1,3-Butanedione, 4,4,4-trifluoro-1-(2-furanyl)-
1,3-Butanedione, 4,4,4-trifluoro-1-(2-furyl)-
4,4,4-Trifluoro-1-(2-furanyl)-1,3-butanedione
4,4,4-Trifluoro-1-(2-furyl)-1,3-butanedione
2-Furoyltrifluoroacetone
1,1,1-Trifluoro-4-(2′-furyl)butane-2,4-dione
1-(2-Furoyl)-3,3,3-trifluoroacetone
NSC 405707
NSC 405708
NSC 405709
NSC 405711
NSC 405712
NSC 55431
NSC 55432
NSC 9186
2-(1,3-Dioxo-4,4,4-trifluorobutyl)furan
1,1,1-Trifluoro-4-(2-furyl)butane-2,4-dione
1-(Furan-2-yl)-4,4,4-trifluoro-1,3-butanedione
Identifiers:
SMILES:
O=C(CC(=O)C(F)(F)F)c1ccco1
InChI:
InChI=1S/C8H5F3O3/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2
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 | 206.12 g/mol | CAS Common Chemistry |
| 206.119 g/mol | RDKit | |
| 206.01907868 g/mol | RDKit | |
| 237.042 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=1OC=CC1)CC(=O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F3O3/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OWLPCALGCHDBCN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4,4-Trifluoro-1-(2-furanyl)-1,3-butanedione | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| 13 | chempirical lib | |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | chempirical lib | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| 4 | chempirical lib | |
| Aromatic Ring Count | 1 | RDKit |
| 0 | chempirical lib | |
| Topological Polar Surface Area | 47.28 Ų | RDKit |
| 34.14 Ų | chempirical lib | |
| LogP | 1.9838 | RDKit |
| 2.06 | chempirical lib | |
| Molar Refractivity | 38.71750000000001 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| 0.43 | chempirical lib |
Related Molecules
Other compounds with formula C8H5F3O3
