Summary

IMPPAT Phytochemical identifier: IMPHY017527

Phytochemical name: 1,3,5-Trimethyl-2-(2,2,2-trifluoro-ethoxy)-benzene

Synonymous chemical names:
1,3,5-trimethyl-2-(2,2,2-trifluoro-ethoxy)-benzene

External chemical identifiers:
CID:585537

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Chemical structure information

SMILES:
FC(COc1c(C)cc(cc1C)C)(F)F

InChI:
InChI=1S/C11H13F3O/c1-7-4-8(2)10(9(3)5-7)15-6-11(12,13)14/h4-5H,6H2,1-3H3

InChIKey:
DMBAUNKDOCWBDA-UHFFFAOYSA-N

DeepSMILES:
FCCOccC)cccc6C)))C)))))))F)F

Functional groups:
CF, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenol ethers

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: -1.108

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Chemical structure download