Fluopyram (CHEM043867)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:22:49 UTC
Update Date2016-11-09 01:23:00 UTC
Accession NumberCHEM043867
Identification
Common NameFluopyram
ClassSmall Molecule
DescriptionA member of the class of benzamides, obtained by formal condensation of the carboxy group of 2-(trifluoromethyl)benzoic acid with the amino group of 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethylamine. A fungicide used for foiliar application and as a seed treatment in order to control botrystis, powdery mildew and other diseases.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-{2-(3-chloro-5-(trifluoromethyl)-2-pyridyl)ethyl}-alpha,alpha,alpha-trifluoro-O-toluamideChEBI
N-{2-[3-chloro-5-(trifluoromethyl)-2-pyridyl]ethyl}-alpha,alpha,alpha-trifluoro-O-toluamideChEBI
N-{2-(3-chloro-5-(trifluoromethyl)-2-pyridyl)ethyl}-a,a,a-trifluoro-O-toluamideGenerator
N-{2-(3-chloro-5-(trifluoromethyl)-2-pyridyl)ethyl}-α,α,α-trifluoro-O-toluamideGenerator
N-{2-[3-chloro-5-(trifluoromethyl)-2-pyridyl]ethyl}-a,a,a-trifluoro-O-toluamideGenerator
N-{2-[3-chloro-5-(trifluoromethyl)-2-pyridyl]ethyl}-α,α,α-trifluoro-O-toluamideGenerator
N-(2-(3-chloro-5-(Trifluoromethyl)-2-pyridyl)ethyl)-alpha,alpha,alpha-trifluoro-O-toluamideMeSH
N-{2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethyl}-2-(trifluoromethyl)benzene-1-carboximidateGenerator
Chemical FormulaC16H11ClF6N2O
Average Molecular Mass396.720 g/mol
Monoisotopic Mass396.046 g/mol
CAS Registry Number658066-35-4
IUPAC NameN-{2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethyl}-2-(trifluoromethyl)benzene-1-carboximidic acid
Traditional NameN-{2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethyl}-2-(trifluoromethyl)benzenecarboximidic acid
SMILESOC(=NCCC1=C(Cl)C=C(C=N1)C(F)(F)F)C1=CC=CC=C1C(F)(F)F
InChI IdentifierInChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26)
InChI KeyKVDJTXBXMWJJEF-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
  • Benzamide
  • Benzoic acid or derivatives
  • Benzoyl
  • Aryl chloride
  • Aryl halide
  • Pyridine
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid derivative
  • Alkyl fluoride
  • Organofluoride
  • Organochloride
  • Organohalogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alkyl halide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0037 g/LALOGPS
logP4.66ALOGPS
logP5.05ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)6.12ChemAxon
pKa (Strongest Basic)2.71ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area45.48 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity83.94 m³·mol⁻¹ChemAxon
Polarizability32.15 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0139000000-a05048db26496d436ccaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-0592000000-601db4f70f95fad0c650Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abi-1920000000-fcd0953c4b4aea229be6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0109000000-b31db4b4c945e80955efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0917000000-aff949638de201f6c817Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-4900000000-1154e198610d2f9816d9Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkFluopyram
Chemspider IDNot Available
ChEBI ID83070
PubChem Compound ID11158353
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=21394880
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22076736
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22262495
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=23175430
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=24168041
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=24481672
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=25105487