Propanoic acid, 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-, (2R)- (CHEM043846)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:20:28 UTC
Update Date2016-11-09 01:23:00 UTC
Accession NumberCHEM043846
Identification
Common NamePropanoic acid, 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-, (2R)-
ClassSmall Molecule
DescriptionA 2-(4-{oxy}phenoxy)propanoic acid that has R configuration. It is the active enantiomer of the herbicide fluazifop and is the major metabolite of fluazifop-P-butyl.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(+)-(R)-FluazifopChEBI
(+)-FluazifopChEBI
(2R)-2-[4-[[5-(Trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acidChEBI
(R)-(+)-FluazifopChEBI
(R)-2-{4-[5-(trifluoromethyl)-2-pyridyloxy]phenoxy}propionic acidChEBI
(R)-FluazifopChEBI
(2R)-2-[4-[[5-(Trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoateGenerator
(R)-2-{4-[5-(trifluoromethyl)-2-pyridyloxy]phenoxy}propionateGenerator
(2R)-2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoateGenerator
Chemical FormulaC15H12F3NO4
Average Molecular Mass327.259 g/mol
Monoisotopic Mass327.072 g/mol
CAS Registry Number83066-88-0
IUPAC Name(2R)-2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid
Traditional Name(2R)-2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid
SMILES[H][C@](C)(OC1=CC=C(OC2=NC=C(C=C2)C(F)(F)F)C=C1)C(O)=O
InChI IdentifierInChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)/t9-/m1/s1
InChI KeyYUVKUEAFAVKILW-SECBINFHSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aryloxyphenoxypropionic acids. These are aromatic compounds containing a phenoxypropionic acid that is para-substituted with an aryl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub Class2-phenoxypropionic acids
Direct ParentAryloxyphenoxypropionic acids
Alternative Parents
Substituents
  • Aryloxyphenoxypropionic acid
  • Diaryl ether
  • Phenoxyacetate
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Pyridine
  • Heteroaromatic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Alkyl halide
  • Organic oxygen compound
  • Alkyl fluoride
  • Organooxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
  • 2-(4-\{[5-(trifluoromethyl)pyridin-2-yl]oxy\}phenoxy)propanoic acid (CHEBI:83599 )
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 Solubility0.027 g/LALOGPS
logP3.44ALOGPS
logP3.62ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)2.88ChemAxon
pKa (Strongest Basic)0.79ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area68.65 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity73.47 m³·mol⁻¹ChemAxon
Polarizability28.35 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0019000000-de09c04c70f8863bb629Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ufr-0197000000-17d2cadf02a64746ad14Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-0910000000-0f2ba3e939bd2d6d3d04Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-0019000000-7115c0045d1b001c824cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-3293000000-df265b05519b9f45b14bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9470000000-cc8ae86bc74bedec9d98Spectrum
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 ID83599
PubChem Compound ID91733
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
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