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C₂₂H₁₇Cl₂F₆N₃O₃CAS 864731-61-3556.29 g/mol

Open in Covalent MOL file

Alkyl halide Amide Aryl halide Oxime

Properties

Molecular formula: C₂₂H₁₇Cl₂F₆N₃O₃
Molar mass: 556.29 g/mol
Exact mass: 555.0551 Da
logP: 5.29Crippen estimate
Polar surface area: 79.8 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 6

Hazards

Warning

H361 Suspected of damaging fertility or the unborn child95% of notifiers
H410 Very toxic to aquatic life with long lasting effects100% of notifiers

Aggregated from 40 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

864731-61-3

SMILES

CC1=C(C=CC(=C1)C2=NOC(C2)(C3=CC(=CC(=C3)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F

InChIKey

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)

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 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), 5.90 (br t, J = 5.0 Hz, 1H), 5.90 (br t, J = 5.0 Hz, 1H), 4.60 (qd, J = 5.0 Hz, J(H,F) = 9.0 Hz, 2H), 4.04 (d, J = 5.0 Hz, 2H), 3.51 (s, 2H), 2.35 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 172.1, 166.8, 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), 125.5 (q, J(C,F) = 272.0 Hz), 125.1, 123.3, 105.1 (q, J(C,F) = 29.0 Hz), 51.3 (q, J(C,F) = 29.0 Hz), 48.1 (q, J(C,F) = 3.0 Hz), 44.7, 19.8.

[M + H]+

[M + H]+ Calcd for C22H18Cl2F6N3O3 556.0624

[M + Na]+

[M + Na]+ Calcd for C22H17Cl2F6N3NaO3 578.0443

[M − H]−

[M − H]− Calcd for C22H16Cl2F6N3O3 554.0478

Elemental analysis

Anal. Calcd for C22H17Cl2F6N3O3: C, 47.50; H, 3.08; N, 7.55.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names

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
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

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Similar compounds

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Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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