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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL87098
CHEMBL87098
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H11F3O

Additional synonyms for CHEMBL87098 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)c1cccc(c1)C(=O)C(F)(F)F
Standard InChI InChI=1S/C11H11F3O/c1-7(2)8-4-3-5-9(6-8)10(15)11(12,13)14/h3 ...
Download InChI
Standard InChI Key VQYXARBYTICRRJ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL87098

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
216.2 216.0762 3.56 2 17.07 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 0 0 1 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.56 3.56 1 15 0.69

Structural Alerts

There are 5 structural alerts for CHEMBL87098. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VQYXARBYTICRRJ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL87098



ACToR 155628-02-7
BindingDB 50281127
eMolecules 6250110
EPA CompTox Dashboard DTXSID60374815
MolPort MolPort-000-156-687
Nikkaji J1.305.330H
PubChem 2759517
SureChEMBL SCHEMBL14307709
ZINC ZINC000004267403

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/VQYXARBYTICRRJ-UHFFFAOYSA-N spacer
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