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4-(1,1-Dimethylethyl)-6-(Trifluoromethyl)-2-Pyrimidinamine
CAS: 238742-83-1 | C9H12F3N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
238742-83-1
Molecular Formula:
C9H12F3N3
Molecular Mass:
219.21 g/mol
Names and Synonyms:
4-(1,1-Dimethylethyl)-6-(Trifluoromethyl)-2-Pyrimidinamine
2-Pyrimidinamine, 4-(1,1-dimethylethyl)-6-(trifluoromethyl)-
4-(1,1-Dimethylethyl)-6-(trifluoromethyl)-2-pyrimidinamine
Identifiers:
SMILES:
CC(C)(C)c1cc(C(F)(F)F)nc(=N)[nH]1
InChI:
InChI=1S/C9H12F3N3/c1-8(2,3)5-4-6(9(10,11)12)15-7(13)14-5/h4H,1-3H3,(H2,13,14,15)
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 | 219.21 g/mol | CAS Common Chemistry |
| 219.098332044 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=NC(=NC(=C1)C(C)(C)C)N | CAS Common Chemistry |
| InChI | InChI=1S/C9H12F3N3/c1-8(2,3)5-4-6(9(10,11)12)15-7(13)14-5/h4H,1-3H3,(H2,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=XIUFUZWOHSSRKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(1,1-Dimethylethyl)-6-(trifluoromethyl)-2-pyrimidinamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.53 Ų | RDKit |
| LogP | 2.2054699999999996 | RDKit |
| Molar Refractivity | 48.14440000000002 | RDKit |
