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Molecule
2,4,6-Tris(Trifluoromethyl)-1,3,5-Triazine
CAS: 368-66-1 · C6F9N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 368-66-1
- Molecular Formula
- C6F9N3
- Molecular Mass
- 285.07 g/mol
Identifiers
CAS Registry Number
368-66-1
SMILES
FC(F)(F)c1nc(C(F)(F)F)nc(C(F)(F)F)n1
InChI Key
LSGBKABSSSIRJF-UHFFFAOYSA-N
InChI
InChI=1S/C6F9N3/c7-4(8,9)1-16-2(5(10,11)12)18-3(17-1)6(13,14)15
Names and Synonyms
- 2,4,6-Tris(Trifluoromethyl)-1,3,5-Triazine Systematic Name
- 1,3,5-Triazine, 2,4,6-tris(trifluoromethyl)- Synonym
- s-Triazine, 2,4,6-tris(trifluoromethyl)- Synonym
- 2,4,6-Tris(trifluoromethyl)-1,3,5-triazine Synonym
- 2,4,6-Tris(trifluoromethyl)-s-triazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.07 g/mol | CAS Common Chemistry |
| 285.06899999999996 g/mol | RDKit | |
| 285.069 g/mol | RDKit | |
| Density | 1.59 g/cm³ | CAS Common Chemistry |
| 1.5857 g/cm3 @ 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 |
| 37.08 Ų | chempirical lib | |
| LogP | 2.928 | RDKit |
| 2.96 | chempirical lib | |
| Molar Refractivity | 34.833 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 284.99485098 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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.
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MW = 285.07 g/mol; density = 1.590 g/mL. Edit any field — others recompute live.
