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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL113537
CHEMBL113537
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H18F3NO2

Additional synonyms for CHEMBL113537 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES FC(F)(F)C(=O)CCCCCCC(=O)Nc1ccccc1
Standard InChI InChI=1S/C15H18F3NO2/c16-15(17,18)13(20)10-6-1-2-7-11-14(21) ...
Download InChI
Standard InChI Key KRCXZGYVOZSCSF-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL113537

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
301.3 301.129 4.1 8 46.17 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .5 2.94 2.94 1 21 0.73

Structural Alerts

There are 11 structural alerts for CHEMBL113537. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KRCXZGYVOZSCSF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL113537



BindingDB 50121062
Brenda 205847
DrugBank DB07553
IBM Patent System CF872159C299860B554A5B934ECB6149
Nikkaji J1.824.114E
PDBe CF3
PubChem 9882812
PubChem: Thomson Pharma 14849580
SureChEMBL SCHEMBL2702892
ZINC ZINC000001553046

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