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Molecule
Afoxolaner
CAS: 1093861-60-9 · C26H17ClF9N3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1093861-60-9
- Molecular Formula
- C26H17ClF9N3O3
- Molecular Mass
- 625.88 g/mol
Identifiers
CAS Registry Number
1093861-60-9
SMILES
O=C(NCC(O)=NCC(F)(F)F)c1ccc(C2=NOC(c3cc(Cl)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12
InChI Key
OXDDDHGGRFRLEE-UHFFFAOYSA-N
InChI
InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40)
Names and Synonyms
- Afoxolaner Synonym
- 1-Naphthalenecarboxamide, 4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl]-N-[2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl]- Synonym
- 4-[5-[3-Chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl]-N-[2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl]-1-naphthalenecarboxamide Synonym
- Afoxolaner Synonym
- 4-[5-(3-chloro-5-trifluoromethylphenyl)-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl]-naphthalene-1-carboxylic acid [(2,2,2-trifluoroethylcarbamoyl)-methyl]-amide Synonym
- Nexgard Synonym
- Frontpro Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 625.88 g/mol | CAS Common Chemistry |
| 625.875 g/mol | RDKit | |
| 625.872 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NCC(=O)NCC(F)(F)F)C=1C=CC(=C2C=CC=CC12)C3=NOC(C=4C=C(Cl)C=C(C4)C(F)(F)F)(C3)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40) | CAS Common Chemistry |
| InChI Key | InChIKey=OXDDDHGGRFRLEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Afoxolaner | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 83.28 Ų | RDKit |
| LogP | 7.342800000000003 | RDKit |
| 7.3428 | RDKit | |
| 6.87 | chempirical lib | |
| Molar Refractivity | 133.69299999999996 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2692 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 625.081473064 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 625.88 g/mol. Edit any field — others recompute live.
