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Molecule
5-[3,5-Bis(Trifluoromethyl)Phenyl]-2H-Tetrazole
CAS: 175205-09-1 · C9H4F6N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175205-09-1
- Molecular Formula
- C9H4F6N4
- Molecular Mass
- 282.15 g/mol
Identifiers
CAS Registry Number
175205-09-1
SMILES
FC(F)(F)c1cc(-c2nn[nH]n2)cc(C(F)(F)F)c1
InChI Key
KKJFZIQEWZVVIV-UHFFFAOYSA-N
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)
Names and Synonyms
- 5-[3,5-Bis(Trifluoromethyl)Phenyl]-2H-Tetrazole Synonym
- 2H-Tetrazole, 5-[3,5-bis(trifluoromethyl)phenyl]- Synonym
- 1H-Tetrazole, 5-[3,5-bis(trifluoromethyl)phenyl]- Synonym
- 5-[3,5-Bis(trifluoromethyl)phenyl]-2H-tetrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.15 g/mol | CAS Common Chemistry |
| 282.147 g/mol | RDKit | |
| 283.155 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 282.034015448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 282.15 g/mol. Edit any field — others recompute live.
