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Molecule
Fluotrimazole
CAS: 31251-03-3 · C22H16F3N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 31251-03-3
- Molecular Formula
- C22H16F3N3
- Molecular Mass
- 379.39 g/mol
Identifiers
CAS Registry Number
31251-03-3
SMILES
FC(F)(F)c1cccc(C(c2ccccc2)(c2ccccc2)n2cncn2)c1
InChI Key
LXMQMMSGERCRSU-UHFFFAOYSA-N
InChI
InChI=1S/C22H16F3N3/c23-22(24,25)20-13-7-12-19(14-20)21(28-16-26-15-27-28,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16H
Names and Synonyms
- Fluotrimazole Synonym
- 1H-1,2,4-Triazole, 1-[diphenyl[3-(trifluoromethyl)phenyl]methyl]- Synonym
- 1H-1,2,4-Triazole, 1-[α,α-diphenyl-m-(trifluoromethyl)benzyl]- Synonym
- 1-[Diphenyl[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole Synonym
- Fluotrimazole Synonym
- B 6660 Synonym
- Persulon Synonym
- Persulon 6660 Synonym
- Diphenyl(3-trifluoromethylphenyl)(1,2,4-triazol-1-yl)methane Synonym
- NSC 303302 Synonym
- Fluotrimazol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 379.39 g/mol | CAS Common Chemistry |
| 379.38500000000005 g/mol | RDKit | |
| 379.385 g/mol | RDKit | |
| 380.393 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C1=CC=CC(=C1)C(C=2C=CC=CC2)(C=3C=CC=CC3)N4N=CN=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H16F3N3/c23-22(24,25)20-13-7-12-19(14-20)21(28-16-26-15-27-28,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16H | CAS Common Chemistry |
| InChI Key | InChIKey=LXMQMMSGERCRSU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fluotrimazole | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 30.71 Ų | RDKit |
| LogP | 5.137100000000005 | RDKit |
| 5.1371 | RDKit | |
| Molar Refractivity | 99.63000000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 379.1296321720001 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
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 = 379.39 g/mol. Edit any field — others recompute live.
