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Molecule
2,4,6-Tris(1,1,2,2,2-Pentafluoroethyl)-1,3,5-Triazine
CAS: 858-46-8 · C9F15N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 858-46-8
- Molecular Formula
- C9F15N3
- Molecular Mass
- 435.09 g/mol
Identifiers
CAS Registry Number
858-46-8
SMILES
FC(F)(F)C(F)(F)c1nc(C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)F)n1
InChI Key
MQBPAXAOMVELQG-UHFFFAOYSA-N
InChI
InChI=1S/C9F15N3/c10-4(11,7(16,17)18)1-25-2(5(12,13)8(19,20)21)27-3(26-1)6(14,15)9(22,23)24
Names and Synonyms
- 2,4,6-Tris(1,1,2,2,2-Pentafluoroethyl)-1,3,5-Triazine Systematic Name
- 1,3,5-Triazine, 2,4,6-tris(1,1,2,2,2-pentafluoroethyl)- Synonym
- s-Triazine, 2,4,6-tris(pentafluoroethyl)- Synonym
- 1,3,5-Triazine, 2,4,6-tris(pentafluoroethyl)- Synonym
- 2,4,6-Tris(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 435.09 g/mol | CAS Common Chemistry |
| 435.09000000000003 g/mol | RDKit | |
| Density | 1.65 g/cm³ | CAS Common Chemistry |
| 1.651 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 121-122 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(F)C=1N=C(N=C(N1)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9F15N3/c10-4(11,7(16,17)18)1-25-2(5(12,13)8(19,20)21)27-3(26-1)6(14,15)9(22,23)24 | CAS Common Chemistry |
| InChI Key | InChIKey=MQBPAXAOMVELQG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4,6-Tris(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.67 Ų | RDKit |
| 37.08 Ų | chempirical lib | |
| LogP | 4.833900000000002 | RDKit |
| 4.8339 | RDKit | |
| Molar Refractivity | 49.67399999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 434.9852703 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 435.09 g/mol; density = 1.650 g/mL. Edit any field — others recompute live.
