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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL89354
CHEMBL89354
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H13F3O

Additional synonyms for CHEMBL89354 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)c1cccc(c1)C(=O)C(F)(F)F
Standard InChI InChI=1S/C12H13F3O/c1-11(2,3)9-6-4-5-8(7-9)10(16)12(13,14)15 ...
Download InChI
Standard InChI Key XAZQUPBUJONHAF-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL89354

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
230.2 230.0918 3.73 1 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
- - 3.97 3.97 1 16 0.67

Structural Alerts

There are 5 structural alerts for CHEMBL89354. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XAZQUPBUJONHAF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL89354



BindingDB 50281126
Brenda 147146
eMolecules 25684592
IBM Patent System 4AB9682DDE3E79C1EB2613AD60C77EBB
Nikkaji J764.165F
PubChem 9859434
PubChem: Thomson Pharma 14822902
SureChEMBL SCHEMBL7651441
ZINC ZINC000001540476

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