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Pleconaril
CAS: 153168-05-9 | C18H18F3N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
153168-05-9
Molecular Formula:
C18H18F3N3O3
Molecular Mass:
381.35 g/mol
Names and Synonyms:
Pleconaril
1,2,4-Oxadiazole, 3-[3,5-dimethyl-4-[3-(3-methyl-5-isoxazolyl)propoxy]phenyl]-5-(trifluoromethyl)-
3-[3,5-Dimethyl-4-[3-(3-methyl-5-isoxazolyl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
Win 63843
VP 63843
Pleconaril
Picovir
Identifiers:
SMILES:
Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1
InChI:
InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
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 | 381.35 g/mol | CAS Common Chemistry |
| 381.35400000000004 g/mol | RDKit | |
| 381.13002609600005 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=NC(=NO1)C=2C=C(C(OCCCC=3ON=C(C3)C)=C(C2)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KQOXLKOJHVFTRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pleconaril | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 74.18 Ų | RDKit |
| LogP | 4.680260000000004 | RDKit |
| Molar Refractivity | 89.266 | RDKit |
