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Molecule
Ethyl 2-Amino-4-(Trifluoromethyl)-5-Pyrimidinecarboxylate
CAS: 149771-09-5 · C8H8F3N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 149771-09-5
- Molecular Formula
- C8H8F3N3O2
- Molecular Mass
- 235.17 g/mol
Identifiers
CAS Registry Number
149771-09-5
SMILES
CCOC(=O)c1c[nH]c(=N)nc1C(F)(F)F
InChI Key
OUACXMUEZBQRBJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H8F3N3O2/c1-2-16-6(15)4-3-13-7(12)14-5(4)8(9,10)11/h3H,2H2,1H3,(H2,12,13,14)
Names and Synonyms
- Ethyl 2-Amino-4-(Trifluoromethyl)-5-Pyrimidinecarboxylate Common Name
- 5-Pyrimidinecarboxylic acid, 2-amino-4-(trifluoromethyl)-, ethyl ester Synonym
- Ethyl 2-amino-4-(trifluoromethyl)-5-pyrimidinecarboxylate Synonym
- 2-Amino-4-trifluoromethylpyrimidine-5-carboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.17 g/mol | CAS Common Chemistry |
| 235.16499999999996 g/mol | RDKit | |
| 235.165 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CN=C(N=C1C(F)(F)F)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H8F3N3O2/c1-2-16-6(15)4-3-13-7(12)14-5(4)8(9,10)11/h3H,2H2,1H3,(H2,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=OUACXMUEZBQRBJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-amino-4-(trifluoromethyl)-5-pyrimidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.83 Ų | RDKit |
| LogP | 1.0846700000000002 | RDKit |
| 1.0847 | RDKit | |
| 1.07 | chempirical lib | |
| Molar Refractivity | 45.4009 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 235.056861156 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 = 235.17 g/mol. Edit any field — others recompute live.
