Ethyl 5-(4-(trifluoromethyl)phenyl)-4,5-dihydroisoxazole-3-carboxylate

HCID 22064077

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: CCOC(=O)C1=NOC(c2ccc(C(F)(F)F)cc2)C1
InChIKey: WWWSJJPBJGEKKY-UHFFFAOYSA-N
Molecular formula: C13H12F3NO3
Average molar mass: 287.23 g/mol
Monoisotopic mass: 287.07692773

Names & identifiers

Preferred name: Ethyl 5-(4-(trifluoromethyl)phenyl)-4,5-dihydroisoxazole-3-carboxylate
IUPAC: ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

Names & synonyms

ethyl 5-(4-(trifluoromethyl)phenyl)-4,5-dihydroisoxazole-3-carboxylateethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydroisoxazole-3-carboxylateSCHEMBL5901379

Database identifiers

PubChem CID: 22064077

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 47.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 4
Heavy atoms: 20
Formal charge: 0
Complexity: 387

Related reactions

7 records

New reaction record

HRID 585071As productuspto-grants-2005_08

HRID 585072As reactantuspto-grants-2005_08

HRID 1795025As productuspto-grants-2006_04

HRID 1795026As reactantuspto-grants-2006_04

HRID 1827887As productuspto-grants-2006_06

HRID 1827888As reactantuspto-grants-2006_06

HRID 2157072As reactantTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

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