Flurothyl

Identification

Name
Flurothyl
Accession Number
DB08969
Type
Small Molecule
Groups
Withdrawn
Description

Flurothyl is a convulsant primarily used in experimental animals. It was formerly used to induce convulsions as a alternative to electroshock therapy.

Structure
Thumb
Synonyms
  • Flurotyl
External IDs
SK&F 6539 / SK&F-6539
Categories
UNII
9Z467FG2YK
CAS number
333-36-8
Weight
Average: 182.0644
Monoisotopic: 182.01663398
Chemical Formula
C4H4F6O
InChI Key
KGPPDNUWZNWPSI-UHFFFAOYSA-N
InChI
InChI=1S/C4H4F6O/c5-3(6,7)1-11-2-4(8,9)10/h1-2H2
IUPAC Name
1,1,1-trifluoro-2-(2,2,2-trifluoroethoxy)ethane
SMILES
FC(F)(F)COCC(F)(F)F

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

Synthesis Reference

U.S. Patent 3,661,903.

General References
Not Available
External Links
PubChem Compound
9528
PubChem Substance
310264932
ChemSpider
9155
ChEBI
134824
ChEMBL
CHEMBL477874
Wikipedia
Flurothyl

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)122.5-123U.S. Patent 3,661,903.
Predicted Properties
PropertyValueSource
Water Solubility2.14 mg/mLALOGPS
logP1.94ALOGPS
logP2.03ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity23.91 m3·mol-1ChemAxon
Polarizability9.94 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Ethers
Direct Parent
Dialkyl ethers
Alternative Parents
Organofluorides / Hydrocarbon derivatives / Alkyl fluorides
Substituents
Dialkyl ether / Hydrocarbon derivative / Organofluoride / Organohalogen compound / Alkyl halide / Alkyl fluoride / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Drug created on June 09, 2014 10:02 / Updated on October 01, 2018 14:44