Afoxolaner

C₂₆H₁₇ClF₉N₃O₃CAS 1093861-60-9625.88 g/mol

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Alkyl halide Amide Aryl halide Oxime

Properties

Molecular formula: C₂₆H₁₇ClF₉N₃O₃
Molar mass: 625.88 g/mol
Exact mass: 625.0815 Da
logP: 7.34Crippen estimate
Polar surface area: 83.3 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 6

Hazards

Warning

H361 Suspected of damaging fertility or the unborn child92.1% of notifiers
H361d Suspected of damaging the unborn child94.7% of notifiers
H410 Very toxic to aquatic life with long lasting effects97.4% of notifiers

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P273, P280, P318, P391, P405, P501

Identifiers

CAS 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

InChIKey

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)

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Names and synonyms

5 names

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]-
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
4-[5-(3-Chloro-5-trifluoromethylphenyl)-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl]-naphthalene-1-carboxylic acid [(2,2,2-trifluoroethylcarbamoyl)-methyl]-amide
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Work with Afoxolaner

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Fluralaner864731-61-369 % similar Lotilaner1369852-71-052 % similar Methyl (4-(5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoyl)glycinate864731-38-447 % similar 4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylbenzoic acid864725-62-243 % similar Ethyl 4-(5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoate864725-61-138 % similar Fluxametamide928783-29-338 % similar Imd-0354978-62-131 % similar 3-Chloro-5-(trifluoromethyl)benzeneacetic acid886496-99-730 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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