Butanamide, N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-oxo-2-[[2-(trifluoromethyl)phenyl]azo]- (CHEM013806)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:18:40 UTC
Update Date2016-11-09 01:14:51 UTC
Accession NumberCHEM013806
Identification
Common NameButanamide, N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-oxo-2-[[2-(trifluoromethyl)phenyl]azo]-
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-(2-Hydroxy-1H-1,3-benzodiazol-6-yl)-3-oxo-2-{2-[2-(trifluoromethyl)phenyl]diazen-1-yl}butanimidateGenerator
Chemical FormulaC18H14F3N5O3
Average Molecular Mass405.337 g/mol
Monoisotopic Mass405.105 g/mol
CAS Registry Number68134-22-5
IUPAC NameN-(2-hydroxy-1H-1,3-benzodiazol-6-yl)-3-oxo-2-{2-[2-(trifluoromethyl)phenyl]diazen-1-yl}butanimidic acid
Traditional NameN-(2-hydroxy-3H-1,3-benzodiazol-5-yl)-3-oxo-2-{2-[2-(trifluoromethyl)phenyl]diazen-1-yl}butanimidic acid
SMILESCC(=O)C(N=NC1=CC=CC=C1C(F)(F)F)C(O)=NC1=CC2=C(C=C1)N=C(O)N2
InChI IdentifierInChI=1S/C18H14F3N5O3/c1-9(27)15(26-25-12-5-3-2-4-11(12)18(19,20)21)16(28)22-10-6-7-13-14(8-10)24-17(29)23-13/h2-8,15H,1H3,(H,22,28)(H2,23,24,29)
InChI KeyVBNVBMNKUIJLPP-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
  • Benzimidazole
  • Beta-hydroxy ketone
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Azo compound
  • Ketone
  • Carboximidic acid
  • Carboximidic acid derivative
  • Azacycle
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Organohalogen compound
  • Hydrocarbon derivative
  • Alkyl halide
  • Alkyl fluoride
  • Carbonyl group
  • Organic oxide
  • Organofluoride
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.017 g/LALOGPS
logP3.98ALOGPS
logP3.22ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)1.14ChemAxon
pKa (Strongest Basic)3.74ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area123.29 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity99.57 m³·mol⁻¹ChemAxon
Polarizability36.71 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052k-0923600000-87ba157dcecd232fd334Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-1910000000-76f22649c7da363738c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0910000000-826cab0dd152591bf87bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ik9-0970700000-84132a06be41406f7f64Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-0894100000-a8837caa8ea2730e93e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01vn-1900000000-969f2bf1e738981f5e29Spectrum
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 ID109160
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available