Showing Compound Card for Triflumizole (CDB006213)

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Record Information
Version1.0
Created at2020-07-28 20:16:08 UTC
Updated at2020-11-18 16:40:15 UTC
CannabisDB IDCDB006213
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameTriflumizole
DescriptionN-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-imidazol-1-yl)-2-propoxyethan-1-imine belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. Based on a literature review very few articles have been published on N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-imidazol-1-yl)-2-propoxyethan-1-imine.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
TrifuminMeSH
1-(1-((4-Chloro-2-(trifluoromethyl)phenyl)imino)-2-propoxyethyl)-1H-imidazoleMeSH
TriflumizolMeSH
Chemical FormulaC15H15ClF3N3O
Average Molecular Weight345.75
Monoisotopic Molecular Weight345.0855743
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-imidazol-1-yl)-2-propoxyethan-1-imine
Traditional NameN-[4-chloro-2-(trifluoromethyl)phenyl]-1-(imidazol-1-yl)-2-propoxyethanimine
CAS Registry NumberNot Available
SMILES
CCCOCC(=NC1=C(C=C(Cl)C=C1)C(F)(F)F)N1C=CN=C1
InChI Identifier
InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3
InChI KeyHSMVPDGQOIQYSR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassTrifluoromethylbenzenes
Direct ParentTrifluoromethylbenzenes
Alternative Parents
Substituents
  • Trifluoromethylbenzene
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • N-substituted imidazole
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Dialkyl ether
  • Ether
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alkyl halide
  • Alkyl fluoride
  • Hydrocarbon derivative
  • Organohalogen compound
  • Organochloride
  • Organofluoride
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.55ALOGPS
logP3.58ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)6.31ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.41 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity83.83 m³·mol⁻¹ChemAxon
Polarizability31.65 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSTriflumizole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTriflumizole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-014i-9000000000-a4a0a0984316d9db46bc2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-014i-9011000000-8e9d7ee72473f2c0d0e02021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-066r-9000000000-eabf0e553c201605e3542021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-014i-9000000000-42a5a7b3a757cd0c787f2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-05fr-9010000000-9b24ab4849078c738b0a2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-004i-1090000000-5f42dc4002e34b1428ab2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-0ldi-9000000000-7feafed7f264f73defc02021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-1000-9000000000-5569bf40f9912d43dbaa2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-014i-9000000000-ae0f43da2f99082bd14d2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-014i-9000000000-d80c895e1d1e387b84df2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-08-04View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0259199
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24590136
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91699
PDB IDNot Available
ChEBI IDNot Available
References
General References
  1. Taylor A, Birkett JW: Pesticides in cannabis: A review of analytical and toxicological considerations. Drug Test Anal. 2020 Feb;12(2):180-190. doi: 10.1002/dta.2747. Epub 2020 Jan 19. [PubMed:31834671 ]