Showing Compound Card for Benzovindiflupyr (CDB006255)

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Record Information
Version1.0
Created at2020-07-28 20:23:07 UTC
Updated at2020-11-18 16:40:16 UTC
CannabisDB IDCDB006255
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameBenzovindiflupyr
DescriptionN-[9-(dichloromethylene)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. An aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 9-(dichloromethylene)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-amine. N-[9-(dichloromethylene)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-[11-(Dichloromethylidene)tricyclo[6.2.1.0²,⁷]undeca-2(7),3,5-trien-3-yl]-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboximidateGenerator
Chemical FormulaC18H15Cl2F2N3O
Average Molecular Weight398.23
Monoisotopic Molecular Weight397.0560238
IUPAC NameN-[11-(dichloromethylidene)tricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-3-yl]-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboximidic acid
Traditional NameN-[11-(dichloromethylidene)tricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-3-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboximidic acid
CAS Registry NumberNot Available
SMILES
CN1C=C(C(O)=NC2=CC=CC3=C2C2CCC3C2=C(Cl)Cl)C(=N1)C(F)F
InChI Identifier
InChI=1S/C18H15Cl2F2N3O/c1-25-7-11(15(24-25)17(21)22)18(26)23-12-4-2-3-8-9-5-6-10(13(8)12)14(9)16(19)20/h2-4,7,9-10,17H,5-6H2,1H3,(H,23,26)
InChI KeyCCCGEKHKTPTUHJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
KingdomOrganic compounds
Super ClassBenzenoids
ClassTetralins
Sub ClassNot Available
Direct ParentTetralins
Alternative Parents
Substituents
  • Tetralin
  • Indane
  • Pyrazole-4-carboxamide
  • Azole
  • Pyrazole
  • Vinylogous amide
  • Heteroaromatic compound
  • Carboxamide group
  • Ketene acetal or derivatives
  • Secondary carboxylic acid amide
  • Organoheterocyclic compound
  • Azacycle
  • Vinyl halide
  • Vinyl chloride
  • Chloroalkene
  • Haloalkene
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Organic oxygen compound
  • Organopnictogen compound
  • Alkyl fluoride
  • Organic nitrogen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP4.63ALOGPS
logP4.58ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)3.06ChemAxon
pKa (Strongest Basic)0.31ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.41 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity120.88 m³·mol⁻¹ChemAxon
Polarizability37.47 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSBenzovindiflupyr, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0029000000-59fe973926592724b1912019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ar0-3955000000-eb94a9ad6128b5bb056b2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-008i-0950000000-87f6dea122e6340403052019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0109000000-2b12cbdac3d26d07495b2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2209000000-5cf63918faaf5a424e3c2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fcc-9880000000-8a216198c4328754ad352019-02-23View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53491464
PDB IDNot Available
ChEBI ID83097
References
General References
  1. Moulins JR, Blais M, Montsion K, Tully J, Mohan W, Gagnon M, McRitchie T, Kwong K, Snider N, Blais DR: Multiresidue Method of Analysis of Pesticides in Medical Cannabis. J AOAC Int. 2018 Nov 1;101(6):1948-1960. doi: 10.5740/jaoacint.17-0495. Epub 2018 May 29. [PubMed:29843862 ]