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Molecule
Fluralaner
CAS: 864731-61-3 · C22H17Cl2F6N3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 864731-61-3
- Molecular Formula
- C22H17Cl2F6N3O3
- Molecular Mass
- 556.29 g/mol
Identifiers
CAS Registry Number
864731-61-3
SMILES
Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(O)=NCC(F)(F)F
InChI Key
MLBZKOGAMRTSKP-UHFFFAOYSA-N
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)
Names and Synonyms
- Fluralaner Common Name
- 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]- Synonym
- 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 Synonym
- A 1443 Synonym
- AH 252723 Synonym
- Fluralaner Synonym
- 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 Synonym
- Bravecto Synonym
- Exzolt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 556.29 g/mol | CAS Common Chemistry |
| 556.2900000000004 g/mol | RDKit | |
| 556.284 g/mol | chempirical lib | |
| 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 |
| 6.1326 | RDKit | |
| 5.97 | chempirical lib | |
| Molar Refractivity | 120.93200000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3182 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 555.055116084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
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MW = 556.29 g/mol. Edit any field — others recompute live.
