Back to Search
2,4,6-Tris(Trifluoromethyl)-1,3,5-Triazine
CAS: 368-66-1 | C6F9N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
368-66-1
Molecular Formula:
C6F9N3
Molecular Mass:
285.07 g/mol
Names and Synonyms:
2,4,6-Tris(Trifluoromethyl)-1,3,5-Triazine
1,3,5-Triazine, 2,4,6-tris(trifluoromethyl)-
s-Triazine, 2,4,6-tris(trifluoromethyl)-
2,4,6-Tris(trifluoromethyl)-1,3,5-triazine
2,4,6-Tris(trifluoromethyl)-s-triazine
Identifiers:
SMILES:
FC(F)(F)c1nc(C(F)(F)F)nc(C(F)(F)F)n1
InChI:
InChI=1S/C6F9N3/c7-4(8,9)1-16-2(5(10,11)12)18-3(17-1)6(13,14)15
Key Properties
Boiling Point
95.5 °C
CAS Common Chemistry
Melting Point
-24.8 °C
CAS Common Chemistry
Density
1.59 g/cm³
CAS Common Chemistry
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 | 285.07 g/mol | CAS Common Chemistry |
| 285.06899999999996 g/mol | RDKit | |
| 284.99485098 g/mol | RDKit | |
| Density | 1.59 g/cm³ | CAS Common Chemistry |
| 1.5857 g/cm3 @ Temp: 26 °C | CAS Common Chemistry | |
| Boiling Point | 95.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C=1N=C(N=C(N1)C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6F9N3/c7-4(8,9)1-16-2(5(10,11)12)18-3(17-1)6(13,14)15 | CAS Common Chemistry |
| InChI Key | InChIKey=LSGBKABSSSIRJF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -24.8 °C | CAS Common Chemistry |
| Name | 2,4,6-Tris(trifluoromethyl)-1,3,5-triazine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.67 Ų | RDKit |
| LogP | 2.928 | RDKit |
| Molar Refractivity | 34.833 | RDKit |
