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Molecule
Flutriafol
CAS: 76674-21-0 · C16H13F2N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76674-21-0
- Molecular Formula
- C16H13F2N3O
- Molecular Mass
- 301.30 g/mol
Identifiers
CAS Registry Number
76674-21-0
SMILES
OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F
InChI Key
JWUCHKBSVLQQCO-UHFFFAOYSA-N
InChI
InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2
Names and Synonyms
- Flutriafol Synonym
- 1H-1,2,4-Triazole-1-ethanol, α-(2-fluorophenyl)-α-(4-fluorophenyl)- Synonym
- α-(2-Fluorophenyl)-α-(4-fluorophenyl)-1H-1,2,4-triazole-1-ethanol Synonym
- Flutriafol Synonym
- R 152450 Synonym
- PP 450-5 Synonym
- PP 450 Synonym
- Impact Synonym
- Impact (fungicide) Synonym
- Sinker Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.30 g/mol | CAS Common Chemistry |
| 301.296 g/mol | RDKit | |
| 302.304 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2F)CN3N=CN=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JWUCHKBSVLQQCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130 °C | CAS Common Chemistry |
| Name | Flutriafol | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 50.94 Ų | RDKit |
| LogP | 2.492400000000001 | RDKit |
| 2.4924 | RDKit | |
| 2.34 | chempirical lib | |
| Molar Refractivity | 75.82080000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 301.102668476 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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20
0 ppm
| 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 = 301.30 g/mol. Edit any field — others recompute live.
