Fluxametamide

C20H16Cl2F3N3O3CAS 928783-29-3474.26 g/mol

Open in Covalent MOL file
ONHNONOClClFFF
Alkyl halideAryl halideOxime

Properties

Molecular formula
C20H16Cl2F3N3O3
Molar mass
474.26 g/mol
Exact mass
473.0521 Da
logP
5.20Crippen estimate
Polar surface area
72.3 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
928783-29-3
SMILES
CONC=NC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIKey
BPFUIWLQXNPZHI-UHFFFAOYSA-N
InChI
InChI=1S/C20H16Cl2F3N3O3/c1-11-5-12(3-4-16(11)18(29)26-10-27-30-2)17-9-19(31-28-17,20(23,24)25)13-6-14(21)8-15(22)7-13/h3-8,10H,9H2,1-2H3,(H,26,27,29)
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.20 (s, 1H), 7.83 (d, J = 7.7 Hz, 1H), 7.35 (t, J = 1.6 Hz, 1H), 7.34 (d, J = 1.6 Hz, 1H), 7.31 (dd, J = 7.7, 1.6 Hz, 1H), 7.23 (d, J = 1.6 Hz, 2H), 3.51 (s, 2H), 3.30 (s, 3H), 2.35 (s, 3H), 1.20 (br s, 1H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 166.3, 158.0, 156.0, 142.8 (q, J(C,F) = 3.8 Hz), 140.8, 136.5, 135.9, 133.4, 127.9, 127.1, 126.9, 125.5 (q, J(C,F) = 272.0 Hz), 125.1, 123.3, 105.1 (q, J(C,F) = 29.0 Hz), 48.1 (q, J(C,F) = 3.0 Hz), 46.7, 19.8.
[M + H]+
[M + H]+ Calcd for C20H17Cl2F3N3O3 474.0594
[M + Na]+
[M + Na]+ Calcd for C20H16Cl2F3N3NaO3 496.0413
[M − H]−
[M − H]− Calcd for C20H15Cl2F3N3O3 472.0448
Elemental analysis
Anal. Calcd for C20H16Cl2F3N3O3: C, 50.65; H, 3.40; N, 8.86.

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Names and synonyms

3 names
  • Benzamide, 4-[5-(3,5-dichlorophenyl)-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl]-N-[(methoxyamino)methylene]-2-methyl-
  • 4-[5-(3,5-Dichlorophenyl)-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl]-N-[(methoxyamino)methylene]-2-methylbenzamide
  • 4-[5-(3,5-Dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]-N-[(methoxyimino)methyl]-2-methylbenzamide

Work with Fluxametamide

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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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