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Molecule
1-[[2-Fluoro-6-(Trifluoromethyl)Phenyl]Methyl]-6-Methyl-2,4(1H,3H)-Pyrimidinedione
CAS: 830346-47-9 · C13H10F4N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 830346-47-9
- Molecular Formula
- C13H10F4N2O2
- Molecular Mass
- 302.23 g/mol
Identifiers
CAS Registry Number
830346-47-9
SMILES
Cc1cc(O)nc(=O)n1Cc1c(F)cccc1C(F)(F)F
InChI Key
IJRKKZXPXBTHER-UHFFFAOYSA-N
InChI
InChI=1S/C13H10F4N2O2/c1-7-5-11(20)18-12(21)19(7)6-8-9(13(15,16)17)3-2-4-10(8)14/h2-5H,6H2,1H3,(H,18,20,21)
Names and Synonyms
- 1-[[2-Fluoro-6-(Trifluoromethyl)Phenyl]Methyl]-6-Methyl-2,4(1H,3H)-Pyrimidinedione Synonym
- 2,4(1H,3H)-Pyrimidinedione, 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl- Synonym
- 1-[[2-Fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-2,4(1H,3H)-pyrimidinedione Synonym
- 1-[2-Fluoro-6-(trifluoromethyl)benzyl]-6-methylpyrimidine-2,4(1H,3H)-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.23 g/mol | CAS Common Chemistry |
| 302.227 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(N(C(=O)N1)CC=2C(F)=CC=CC2C(F)(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H10F4N2O2/c1-7-5-11(20)18-12(21)19(7)6-8-9(13(15,16)17)3-2-4-10(8)14/h2-5H,6H2,1H3,(H,18,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=IJRKKZXPXBTHER-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[[2-Fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-2,4(1H,3H)-pyrimidinedione | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.120000000000005 Ų | RDKit |
| 55.12 Ų | RDKit | |
| LogP | 2.46352 | RDKit |
| 2.4635 | RDKit | |
| 2.66 | chempirical lib | |
| Molar Refractivity | 65.4028 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 302.06784044 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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.
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MW = 302.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10F4N2O2.
