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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 Trifluoroacetic Acid | 2,2,2-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

Structural Alerts

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

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

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
ChEBI 45892
eMolecules 477311
FDA SRS E5R8Z4G708
Human Metabolome Database HMDB14118
IBM Patent System 0F67D166F9EAAE5DFFD0266178FD82BA
Mcule MCULE-9976402631
MolPort MolPort-000-158-778
Nikkaji J2.401E
NMRShiftDB 10016792
PDBe TFA
PubChem 6422 23138861
PubChem: Thomson Pharma 15218820
SureChEMBL SCHEMBL474

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