Cyflufenamid (CHEM008248)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:41:48 UTC
Update Date2026-03-26 20:12:48 UTC
Accession NumberCHEM008248
Identification
Common NameCyflufenamid
ClassSmall Molecule
DescriptionA member of the class of (trifluoromethyl)benzenes that is 2,3-difluoro-6-(trifluoromethyl)benzenecarboxamidine in which the hydrogen attached to the imino nitrogen is replaced by a cyclopropylmethoxy group while one of the hydrogens attached to the other nitrogen is replaced by a phenylacetyl group. It is used as a fungicide for the control of powdery mildew in cereal crops as well as in apple and pear orchards.
Contaminant Sources
  • My Exposome Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(Z)-N-[alpha-(Cyclopropylmethoxyimino)-2,3-difluoro-6-(trifluoromethyl)benzyl]-2-phenylacetamideChEBI
[N(Z)]-N-[[(Cyclopropylmethoxy)amino][2,3-difluoro-6-(trifluoromethyl)phenyl]methylene]benzeneacetamideChEBI
N-{(Z)-[(cyclopropylmethoxy)amino][2,3-difluoro-6-(trifluoromethyl)phenyl]methylene}-2-phenylacetamideChEBI
(Z)-N-[a-(Cyclopropylmethoxyimino)-2,3-difluoro-6-(trifluoromethyl)benzyl]-2-phenylacetamideGenerator
(Z)-N-[Α-(cyclopropylmethoxyimino)-2,3-difluoro-6-(trifluoromethyl)benzyl]-2-phenylacetamideGenerator
Chemical FormulaC20H17F5N2O2
Average Molecular Mass412.360 g/mol
Monoisotopic Mass412.121 g/mol
CAS Registry Number180409-60-3
IUPAC NameN-{[(cyclopropylmethoxy)imino][2,3-difluoro-6-(trifluoromethyl)phenyl]methyl}-2-phenylethanimidic acid
Traditional NameN-{[(cyclopropylmethoxy)imino][2,3-difluoro-6-(trifluoromethyl)phenyl]methyl}-2-phenylethanimidic acid
SMILESOC(CC1=CC=CC=C1)=NC(=NOCC1CC1)C1=C(C=CC(F)=C1F)C(F)(F)F
InChI IdentifierInChI=1S/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10-11H2,(H,26,27,28)
InChI KeyACMXQHFNODYQAT-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
  • Fluorobenzene
  • Halobenzene
  • Aryl fluoride
  • Aryl halide
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Alkyl fluoride
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alkyl halide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.00093 g/LALOGPS
logP4.69ALOGPS
logP5.41ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)6.23ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.18 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity96.6 m³·mol⁻¹ChemAxon
Polarizability35.74 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2091100000-43d0250fe0fc115e8f1cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-4091000000-1ca0f4c6d0788af56c71Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9080000000-0cd55fc695d9a7543257Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2127900000-14039864dc20476ad7ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000f-3029100000-8956406ef8090b146b48Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9270000000-9fe2235f116c85843577Spectrum
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 LinkNot Available
Chemspider IDNot Available
ChEBI ID81797
PubChem Compound ID9844539
Kegg Compound IDC18516
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=18959256