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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1231750
CHEMBL1231750
Compound Name
ChEMBL Synonyms Hexafluoro-2-Propanol
Max Phase 0
Trade Names
Molecular Formula C3H2F6O

Additional synonyms for CHEMBL1231750 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(C(F)(F)F)C(F)(F)F
Standard InChI InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H
Standard InChI Key BYEAHWXPCBROCE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1231750

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
168 168.001 1.47 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
9.75 - 1.57 1.56 0 10 0.54

Structural Alerts

There are 1 structural alerts for CHEMBL1231750. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BYEAHWXPCBROCE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1231750



ACToR 920-66-1 29463-77-2
ChEBI 63104
ChemicalBook CB3251829
eMolecules 477985
EPA CompTox Dashboard DTXSID1022134
FDA SRS 3D632GYQ50
Human Metabolome Database HMDB0060648
IBM Patent System A09A78B55BB087521A755EB683378162
Mcule MCULE-4865132613
Metabolights MTBLC63104
MolPort MolPort-000-156-259
Nikkaji J50.987F
NMRShiftDB 20144693
PDBe CFH
PubChem 13529
PubChem: Thomson Pharma 15120410
SureChEMBL SCHEMBL199
ZINC ZINC000003860857

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