Showing Compound Card for Flonicamid (CDB006228)

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Record Information
Version1.0
Created at2020-07-28 20:21:27 UTC
Updated at2020-11-18 16:40:15 UTC
CannabisDB IDCDB006228
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameFlonicamid
Descriptionflonicamid belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group. flonicamid is a strong basic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-Cyanomethyl-4-trifluoromethylnicotinamideMeSH
N-(Cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboximidateGenerator
Chemical FormulaC9H6F3N3O
Average Molecular Weight229.162
Monoisotopic Molecular Weight229.046296314
IUPAC NameN-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboximidic acid
Traditional NameN-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboximidic acid
CAS Registry NumberNot Available
SMILES
OC(=NCC#N)C1=CN=CC=C1C(F)(F)F
InChI Identifier
InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)
InChI KeyRLQJEEJISHYWON-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridinecarboxylic acids and derivatives
Direct ParentNicotinamides
Alternative Parents
Substituents
  • Nicotinamide
  • Heteroaromatic compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carbonitrile
  • Nitrile
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Azacycle
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Alkyl halide
  • Organic nitrogen compound
  • Alkyl fluoride
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP0.88ALOGPS
logP0.81ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)5.48ChemAxon
pKa (Strongest Basic)3.49ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area69.27 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.44 m³·mol⁻¹ChemAxon
Polarizability18.16 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSFlonicamid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 16V, positivesplash10-0uk9-0590000000-210abc8094fe6e222d0d2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 6V, positivesplash10-001i-0090000000-25c897bd6614798f4cad2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 13V, positivesplash10-001i-0090000000-4f55a36a150411c9a6992020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 20V, positivesplash10-0ul0-0590000000-019836f86098766431292020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 27V, positivesplash10-0fft-0920000000-ae4120d6f5d4bc2e0e372020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 34V, positivesplash10-0002-0900000000-575f4fb9d534df22bc122020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 41V, positivesplash10-0002-2900000000-8c66b4639dfdb06658702020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-0002-1930000000-01a8a0f5df2aaeee97d92020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 6V, negativesplash10-004i-0090000000-cec706ac486a788f2cfe2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 20V, negativesplash10-004j-0590000000-9453cd8b7208fafdff0f2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 13V, negativesplash10-004i-0090000000-d47ad817994bc6ce40c52020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 27V, negativesplash10-004j-0890000000-2a27a91291ff1e658ce22020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , negativesplash10-003r-9260000000-7c453a1198f08c708d842020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-6090000000-3b2a79bb68d6b81568772019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05bf-9220000000-4a0030bac8fa7f9a1c0e2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054o-9300000000-ab7626380575ad9cf4142019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-0a57830c778274f721362019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-2790000000-4e8418829cf27bfb83802019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-3900000000-21cf737413f2b774f7ff2019-02-23View 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 IDC18463
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFlonicamid
METLIN IDNot Available
PubChem Compound9834513
PDB IDNot Available
ChEBI ID39291
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 ]