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Molecule
Triflumezopyrim
CAS: 1263133-33-0 · C20H13F3N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1263133-33-0
- Molecular Formula
- C20H13F3N4O2
- Molecular Mass
- 398.34 g/mol
Identifiers
CAS Registry Number
1263133-33-0
SMILES
O=c1c(-c2cccc(C(F)(F)F)c2)c([O-])[n+]2ccccc2n1Cc1cncnc1
InChI Key
LHZOTJOOBRODLL-UHFFFAOYSA-N
InChI
InChI=1S/C20H13F3N4O2/c21-20(22,23)15-5-3-4-14(8-15)17-18(28)26-7-2-1-6-16(26)27(19(17)29)11-13-9-24-12-25-10-13/h1-10,12H,11H2
Names and Synonyms
- Triflumezopyrim Common Name
- 2H-Pyrido[1,2-a]pyrimidinium, 3,4-dihydro-2,4-dioxo-1-(5-pyrimidinylmethyl)-3-[3-(trifluoromethyl)phenyl]-, inner salt Synonym
- Triflumezopyrim Synonym
- 2H-Pyrido[1,2-a]pyrimidinium, 2,4-dioxo-1-(5-pyrimidinylmethyl)-3-[3-(trifluoromethyl)phenyl]-, inner salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 398.34 g/mol | CAS Common Chemistry |
| 398.34400000000005 g/mol | RDKit | |
| 398.344 g/mol | RDKit | |
| Canonical SMILES | O=C1[C-](C(=O)[N+](=C2C=CC=CN12)CC=3C=NC=NC3)C4=CC=CC(=C4)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C20H13F3N4O2/c21-20(22,23)15-5-3-4-14(8-15)17-18(28)26-7-2-1-6-16(26)27(19(17)29)11-13-9-24-12-25-10-13/h1-10,12H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LHZOTJOOBRODLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Triflumezopyrim | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 74.94 Ų | RDKit |
| 75.02 Ų | chempirical lib | |
| LogP | 2.1847000000000003 | RDKit |
| 2.1847 | RDKit | |
| 2.22 | chempirical lib | |
| Molar Refractivity | 94.88000000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 398.09906031600013 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 |
|---|
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 = 398.34 g/mol. Edit any field — others recompute live.
