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5-[3,5-Bis(Trifluoromethyl)Phenyl]-2H-Tetrazole
CAS: 175205-09-1 | C9H4F6N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175205-09-1
Molecular Formula:
C9H4F6N4
Molecular Mass:
282.15 g/mol
Names and Synonyms:
5-[3,5-Bis(Trifluoromethyl)Phenyl]-2H-Tetrazole
2H-Tetrazole, 5-[3,5-bis(trifluoromethyl)phenyl]-
1H-Tetrazole, 5-[3,5-bis(trifluoromethyl)phenyl]-
5-[3,5-Bis(trifluoromethyl)phenyl]-2H-tetrazole
Identifiers:
SMILES:
FC(F)(F)c1cc(-c2nn[nH]n2)cc(C(F)(F)F)c1
InChI:
InChI=1S/C9H4F6N4/c10-8(11,12)5-1-4(7-16-18-19-17-7)2-6(3-5)9(13,14)15/h1-3H,(H,16,17,18,19)
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 | 282.15 g/mol | CAS Common Chemistry |
| 282.147 g/mol | RDKit | |
| 282.034015448 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC(=CC(=C1)C(F)(F)F)C2=NN=NN2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H4F6N4/c10-8(11,12)5-1-4(7-16-18-19-17-7)2-6(3-5)9(13,14)15/h1-3H,(H,16,17,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=KKJFZIQEWZVVIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-[3,5-Bis(trifluoromethyl)phenyl]-2H-tetrazole | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.46 Ų | RDKit |
| LogP | 2.9043 | RDKit |
| Molar Refractivity | 49.61769999999999 | RDKit |
