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Molecule
2,4,6-Tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoroheptyl)-1,3,5-Triazine
CAS: 21674-38-4 · C24F45N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 21674-38-4
- Molecular Formula
- C24F45N3
- Molecular Mass
- 1185.20 g/mol
Identifiers
CAS Registry Number
21674-38-4
SMILES
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1
InChI Key
BFAUAMWYFFXWLX-UHFFFAOYSA-N
InChI
InChI=1S/C24F45N3/c25-4(26,7(31,32)10(37,38)13(43,44)16(49,50)19(55,56)22(61,62)63)1-70-2(5(27,28)8(33,34)11(39,40)14(45,46)17(51,52)20(57,58)23(64,65)66)72-3(71-1)6(29,30)9(35,36)12(41,42)15(47,48)18(53,54)21(59,60)24(67,68)69
Names and Synonyms
- 2,4,6-Tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoroheptyl)-1,3,5-Triazine Synonym
- 1,3,5-Triazine, 2,4,6-tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)- Synonym
- s-Triazine, 2,4,6-tris(pentadecafluoroheptyl)- Synonym
- 1,3,5-Triazine, 2,4,6-tris(pentadecafluoroheptyl)- Synonym
- 2,4,6-Tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,3,5-triazine Synonym
- 2,4,6-Tris(perfluoroheptyl)-1,3,5-triazine Synonym
- 2,4,6-Tris(perfluoroheptyl)-s-triazine Synonym
- Tris(perfluoroheptyl)triazine Synonym
- Tris(perfluoroheptyl)-s-triazine Synonym
- 2,4,6-Tris(pentadecafluoroheptyl)-1,3,5-triazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1185.20 g/mol | CAS Common Chemistry |
| 1185.1950000000008 g/mol | RDKit | |
| 1185.195 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C=1N=C(N=C(N1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C24F45N3/c25-4(26,7(31,32)10(37,38)13(43,44)16(49,50)19(55,56)22(61,62)63)1-70-2(5(27,28)8(33,34)11(39,40)14(45,46)17(51,52)20(57,58)23(64,65)66)72-3(71-1)6(29,30)9(35,36)12(41,42)15(47,48)18(53,54)21(59,60)24(67,68)69 | CAS Common Chemistry |
| InChI Key | InChIKey=BFAUAMWYFFXWLX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4,6-Tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1,3,5-triazine | CAS Common Chemistry |
| Heavy Atom Count | 72 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.67 Ų | RDKit |
| 37.08 Ų | chempirical lib | |
| LogP | 14.363399999999993 | RDKit |
| 14.3634 | RDKit | |
| Molar Refractivity | 123.87900000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 1184.9373669 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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 = 1185.20 g/mol. Edit any field — others recompute live.
