Back to Search
Flutriafol
CAS: 76674-21-0 | C16H13F2N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76674-21-0
Molecular Formula:
C16H13F2N3O
Molecular Mass:
301.30 g/mol
Names and Synonyms:
Flutriafol
1H-1,2,4-Triazole-1-ethanol, α-(2-fluorophenyl)-α-(4-fluorophenyl)-
α-(2-Fluorophenyl)-α-(4-fluorophenyl)-1H-1,2,4-triazole-1-ethanol
Flutriafol
R 152450
PP 450-5
PP 450
Impact
Impact (fungicide)
Sinker
Identifiers:
SMILES:
OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F
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
Key Properties
Melting Point
130 °C
CAS Common Chemistry
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 | 301.30 g/mol | CAS Common Chemistry |
| 301.296 g/mol | RDKit | |
| 301.102668476 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 75.82080000000003 | RDKit |
