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Fluralaner
CAS: 864731-61-3 | C22H17Cl2F6N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
864731-61-3
Molecular Formula:
C22H17Cl2F6N3O3
Molecular Mass:
556.29 g/mol
Names and Synonyms:
Fluralaner
Benzamide, 4-[5-(3,5-dichlorophenyl)-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl]-2-methyl-N-[2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl]-
4-[5-(3,5-Dichlorophenyl)-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl]-2-methyl-N-[2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl]benzamide
A 1443
AH 252723
Fluralaner
4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl]benzamide
Bravecto
Exzolt
Identifiers:
SMILES:
Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(O)=NCC(F)(F)F
InChI:
InChI=1S/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(35)31-9-18(34)32-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-7H,8-10H2,1H3,(H,31,35)(H,32,34)
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 | 556.29 g/mol | CAS Common Chemistry |
| 556.2900000000004 g/mol | RDKit | |
| 555.055116084 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC(=O)NCC(F)(F)F)C=1C=CC(=CC1C)C2=NOC(C=3C=C(Cl)C=C(Cl)C3)(C2)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(35)31-9-18(34)32-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-7H,8-10H2,1H3,(H,31,35)(H,32,34) | CAS Common Chemistry |
| InChI Key | InChIKey=MLBZKOGAMRTSKP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fluralaner | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 83.28 Ų | RDKit |
| LogP | 6.132620000000003 | RDKit |
| Molar Refractivity | 120.93200000000004 | RDKit |
