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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL315634
CHEMBL315634
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H9F3O

Additional synonyms for CHEMBL315634 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1cccc(c1)C(=O)C(F)(F)F
Standard InChI InChI=1S/C10H9F3O/c1-2-7-4-3-5-8(6-7)9(14)10(11,12)13/h3-6H, ...
Download InChI
Standard InChI Key PJSYSOFHIVILHS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL315634

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
202.2 202.0605 2.99 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
- - 2.78 2.78 1 14 0.67

Structural Alerts

There are 5 structural alerts for CHEMBL315634. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PJSYSOFHIVILHS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL315634



BindingDB 50281124
EPA CompTox Dashboard DTXSID30633062
Nikkaji J1.305.329D
PubChem 23335636
ZINC ZINC000026576390

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