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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL116675
CHEMBL116675
Compound Name TRIFLUOROETHANOL
ChEMBL Synonyms 2,2,2-Trifluoro-Ethanol | 2,2,2-Trifluoroethanol
Max Phase 0
Trade Names
Molecular Formula C2H3F3O

Additional synonyms for CHEMBL116675 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCC(F)(F)F
Standard InChI InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2
Standard InChI Key RHQDFWAXVIIEBN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL116675

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
100 100.0136 0.54 0 20.23 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.46 - .2 .2 0 6 0.47

Structural Alerts

There are no structural alerts for CHEMBL116675

Compound Cross References

ChemSpider ChemSpider:RHQDFWAXVIIEBN-UHFFFAOYSA-N
PubChem SID: 144208103
Wikipedia 2,2,2-Trifluoroethanol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL116675



ACToR 132248-58-9 75-89-8
Brenda 11162 12292
ChEBI 42330
DrugBank DB03226
eMolecules 497814
EPA CompTox Dashboard DTXSID0021751
FDA SRS 8T8I76KYF1
Human Metabolome Database HMDB0059596
IBM Patent System 90913752A5614A6E00F0F5CEF29C95F6
Mcule MCULE-5503592317
MolPort MolPort-000-158-883
Nikkaji J2.396E
NMRShiftDB 10008931
PDBe ETF
PubChem 6409
PubChem: Thomson Pharma 14793669
SureChEMBL SCHEMBL4869
ZINC ZINC000003860799

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