hexanamide, 2-[2,4-bis(1,1-dimethylpropyl)phenoxy]-n-[4-[(2,2,3,3,4,4,4-heptafluoro-1-oxobutyl)amino]-3-hydroxyphenyl]- (CHEM044127)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:44:43 UTC
Update Date2016-11-09 01:23:03 UTC
Accession NumberCHEM044127
Identification
Common Namehexanamide, 2-[2,4-bis(1,1-dimethylpropyl)phenoxy]-n-[4-[(2,2,3,3,4,4,4-heptafluoro-1-oxobutyl)amino]-3-hydroxyphenyl]-
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-[2,4-Bis(2-methylbutan-2-yl)phenoxy]-N-{4-[(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)amino]-3-hydroxyphenyl}hexanimidateGenerator
Chemical FormulaC32H41F7N2O4
Average Molecular Mass650.679 g/mol
Monoisotopic Mass650.295 g/mol
CAS Registry Number2923-93-5
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-{4-[(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)amino]-3-hydroxyphenyl}hexanimidic acid
Traditional Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-{4-[(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)amino]-3-hydroxyphenyl}hexanimidic acid
SMILESCCCCC(OC1=C(C=C(C=C1)C(C)(C)CC)C(C)(C)CC)C(O)=NC1=CC(O)=C(C=C1)N=C(O)C(F)(F)C(F)(F)C(F)(F)F
InChI IdentifierInChI=1S/C32H41F7N2O4/c1-8-11-12-25(45-24-16-13-19(28(4,5)9-2)17-21(24)29(6,7)10-3)26(43)40-20-14-15-22(23(42)18-20)41-27(44)30(33,34)31(35,36)32(37,38)39/h13-18,25,42H,8-12H2,1-7H3,(H,40,43)(H,41,44)
InChI KeyFVSDJPACEHXABM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as perfluoroalkyl carboxylic acid and derivatives. These are organic compounds containing an alkyl chain attached to the C-alpha of a carboxylic acid group (or a derivative thereof), where all hydrogens of the alkyl chain are replaced by fluorine atoms.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassAlkyl fluorides
Direct ParentPerfluoroalkyl carboxylic acid and derivatives
Alternative Parents
Substituents
  • Perfluoroalkyl carboxylic acid or derivatives
  • Phenylpropane
  • Anilide
  • Phenoxy compound
  • Phenol ether
  • N-arylamide
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Fatty amide
  • Monosaccharide
  • Benzenoid
  • Fatty acyl
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Ether
  • Carboxylic acid derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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 Solubility0.00011 g/LALOGPS
logP7.96ALOGPS
logP11.07ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)-4.3ChemAxon
pKa (Strongest Basic)0.68ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.64 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity160.34 m³·mol⁻¹ChemAxon
Polarizability62.13 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gb9-0119304000-be6d72b1dd0ef83dbe06Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-3139400000-b787257b0334c32d3b0eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-3941000000-ab1b182e00ff3fafef17Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0032-0224309000-d26e6a4874cc93dd398fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0496104000-664a9c8ce490d7a61d99Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02ai-0390000000-d025562e387ab6bb5c13Spectrum
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 IDNot Available
PubChem Compound ID102904
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available