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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2004658
CHEMBL2004658
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H16F11NO3

Additional synonyms for CHEMBL2004658 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(CC)CC.OC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
Standard InChI InChI=1S/C6HF11O3.C6H15N/c7-2(1(18)19,4(10,11)12)20-6(16,17) ...
Download InChI
Standard InChI Key ZFLBPRIWFOOYAT-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL2004658

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
330.1 329.975 3.57 6 46.53 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-1.36 - 6.33 2.58 0 20 0.76

Structural Alerts

There are 8 structural alerts for CHEMBL2004658. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZFLBPRIWFOOYAT-UHFFFAOYSA-N
PubChem SID: 516734

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2004658



eMolecules 30479373
PubChem 71673258 385603

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