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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL506259
CHEMBL506259
Compound Name TRIFLUOROACETIC ACID
ChEMBL Synonyms 2,2,2-Trifluoroacetic Acid | Trifluoroacetic Acid
Max Phase 0
Trade Names
Molecular Formula C2HF3O2

Additional synonyms for CHEMBL506259 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)C(F)(F)F
Standard InChI InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
Standard InChI Key DTQVDTLACAAQTR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL506259

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
114 113.9929 0.88 1 37.29 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
.05 - 1.35 -2.4 0 7 0.55

Structural Alerts

There are 3 structural alerts for CHEMBL506259. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DTQVDTLACAAQTR-UHFFFAOYSA-N
Wikipedia Trifluoroacetic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL506259



ACToR 76-05-1 599-00-8
Brenda 154303 34885 11072
ChEBI 45892
eMolecules 477311
EPA CompTox Dashboard DTXSID9041578
FDA SRS E5R8Z4G708
Human Metabolome Database HMDB0014118
IBM Patent System 0F67D166F9EAAE5DFFD0266178FD82BA
Mcule MCULE-9976402631
Metabolights MTBLC45892
Nikkaji J2.401E
NMRShiftDB 10016792
PDBe TFA
PubChem 6422 23138861
PubChem: Thomson Pharma 15218820
SureChEMBL SCHEMBL474
ZINC ZINC000003860798

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