N-[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-6-[(1RS)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine (CHEM044709)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:29:55 UTC
Update Date2016-11-09 01:23:12 UTC
Accession NumberCHEM044709
Identification
Common NameN-[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-6-[(1RS)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine
ClassSmall Molecule
DescriptionA member of the class of indanes that is 2,5-dimethylindane in which the hydrogen at position 3 has been replaced by one of the primary amino groups of 6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC16H20FN5
Average Molecular Mass301.369 g/mol
Monoisotopic Mass301.170 g/mol
CAS Registry Number950782-86-2
IUPAC NameN2-(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)-6-(1-fluoroethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-diimine
Traditional NameN2-(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)-6-(1-fluoroethyl)-1,3-dihydro-1,3,5-triazine-2,4-diimine
SMILESCC(F)C1=NC(=N)NC(N1)=NC1C(C)CC2=C1C=C(C)C=C2
InChI IdentifierInChI=1S/C16H20FN5/c1-8-4-5-11-7-9(2)13(12(11)6-8)19-16-21-14(10(3)17)20-15(18)22-16/h4-6,9-10,13H,7H2,1-3H3,(H3,18,19,20,21,22)
InChI KeyYFONKFDEZLYQDH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassIndanes
Sub ClassNot Available
Direct ParentIndanes
Alternative Parents
Substituents
  • Indane
  • 2,4-diamine-s-triazine
  • Amino-1,3,5-triazine
  • Aminotriazine
  • Secondary aliphatic/aromatic amine
  • N-aliphatic s-triazine
  • Triazine
  • 1,3,5-triazine
  • Heteroaromatic compound
  • Azacycle
  • Secondary amine
  • Organoheterocyclic compound
  • Alkyl fluoride
  • Primary amine
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Alkyl halide
  • 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 Solubility0.023 g/LALOGPS
logP2.42ALOGPS
logP2.99ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)8ChemAxon
pKa (Strongest Basic)6.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area72.63 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity93.74 m³·mol⁻¹ChemAxon
Polarizability32.59 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-0udi-0009000000-61718cbdd98d7c634f90Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-1796000000-0b6bf462308738f55494Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000e-4900000000-f291742829822dbbeccfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0219000000-7eb1a4694bf06f832744Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0w29-9633000000-a21a0a4124b43b570031Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06rf-8910000000-e9c46b53a4c0948e64caSpectrum
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 ID133240
PubChem Compound ID58590448
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available