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Molecule
4-(1,1-Dimethylethyl)-6-(Trifluoromethyl)-2-Pyrimidinamine
CAS: 238742-83-1 · C9H12F3N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 238742-83-1
- Molecular Formula
- C9H12F3N3
- Molecular Mass
- 219.21 g/mol
Identifiers
CAS Registry Number
238742-83-1
SMILES
CC(C)(C)c1cc(C(F)(F)F)nc(=N)[nH]1
InChI Key
XIUFUZWOHSSRKX-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-(1,1-Dimethylethyl)-6-(Trifluoromethyl)-2-Pyrimidinamine Systematic Name
- 2-Pyrimidinamine, 4-(1,1-dimethylethyl)-6-(trifluoromethyl)- Synonym
- 4-(1,1-Dimethylethyl)-6-(trifluoromethyl)-2-pyrimidinamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.21 g/mol | CAS Common Chemistry |
| 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 |
| 2.2055 | RDKit | |
| 2.34 | chempirical lib | |
| Molar Refractivity | 48.14440000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 219.098332044 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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.
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MW = 219.21 g/mol. Edit any field — others recompute live.
