4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylbenzoic acid

C₁₈H₁₂Cl₂F₃NO₃CAS 864725-62-2418.19 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Carboxylic acid Oxime

Properties

Molecular formula: C₁₈H₁₂Cl₂F₃NO₃
Molar mass: 418.19 g/mol
Exact mass: 417.0146 Da
logP: 5.58Crippen estimate
Polar surface area: 58.9 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Hazards

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

Identifiers

CAS number

864725-62-2

SMILES

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

InChIKey

KBWVSPGZOPXKRR-UHFFFAOYSA-N

InChI

InChI=1S/C18H12Cl2F3NO3/c1-9-4-10(2-3-14(9)16(25)26)15-8-17(27-24-15,18(21,22)23)11-5-12(19)7-13(20)6-11/h2-7H,8H2,1H3,(H,25,26)

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Names and synonyms

1 names

4-(5-(3,5-Dichlorophenyl)-5-(tri fluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoic acid

Work with 4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylbenzoic acid

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

Ethyl 4-(5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoate864725-61-172 % similar Fluxametamide928783-29-366 % similar Fluralaner864731-61-365 % similar Methyl (4-(5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoyl)glycinate864731-38-465 % similar 4-Chloro-2-methylbenzoic acid7499-07-247 % similar 2-Methyl-1,4-benzenedicarboxylic acid5156-01-446 % similar 4-Acetyl-2-methylbenzoic acid55860-35-044 % similar Afoxolaner1093861-60-943 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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