3-[3,5-Dimethyl-4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

HCID 19082041
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Basic information

Standard SMILES
Cc1cc(-c2noc(C(F)(F)F)n2)cc(C)c1OCCCc1ccc[n+](C)c1
InChIKey
JJRBGGCVUOEGLN-UHFFFAOYSA-N
Molecular formula
C20H21F3N3O2+
Average molar mass
392.4 g/mol

Names & identifiers

Preferred name
3-[3,5-Dimethyl-4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
IUPAC
3-[3,5-dimethyl-4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

Names & synonyms

SCHEMBL9118619JJRBGGCVUOEGLN-UHFFFAOYSA-N3-[3,5-dimethyl-4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

Database identifiers

PubChem CID
19082041

Properties

Computed structural properties

XLogP
4.8
Topological polar surface area
52 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
7
Rotatable bonds
6
Heavy atoms
28

Related reactions

1 records
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Linked notes

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