Back to Search
Ethyl 2-Amino-4-(Trifluoromethyl)-5-Pyrimidinecarboxylate
CAS: 149771-09-5 | C8H8F3N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
149771-09-5
Molecular Formula:
C8H8F3N3O2
Molecular Mass:
235.17 g/mol
Names and Synonyms:
Ethyl 2-Amino-4-(Trifluoromethyl)-5-Pyrimidinecarboxylate
5-Pyrimidinecarboxylic acid, 2-amino-4-(trifluoromethyl)-, ethyl ester
Ethyl 2-amino-4-(trifluoromethyl)-5-pyrimidinecarboxylate
2-Amino-4-trifluoromethylpyrimidine-5-carboxylic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1c[nH]c(=N)nc1C(F)(F)F
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)
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 | 235.17 g/mol | CAS Common Chemistry |
| 235.16499999999996 g/mol | RDKit | |
| 235.056861156 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 |
| Molar Refractivity | 45.4009 | RDKit |
