ContaminantDB: 4-Methyl-2,6-bis-p-tolylamino-5-(2-trifluoromethyl-phenylazo)-nicotinonitrile

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 10:09:55 UTC

Update Date

2016-11-09 01:22:47 UTC

Accession Number

CHEM042757

Identification

Common Name

4-Methyl-2,6-bis-p-tolylamino-5-(2-trifluoromethyl-phenylazo)-nicotinonitrile

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₂₈H₂₃F₃N₆

Average Molecular Mass

500.529 g/mol

Monoisotopic Mass

500.194 g/mol

CAS Registry Number

669005-94-1

IUPAC Name

4-methyl-2-[(4-methylphenyl)amino]-6-[(4-methylphenyl)imino]-5-{2-[2-(trifluoromethyl)phenyl]diazen-1-yl}-1,6-dihydropyridine-3-carbonitrile

Traditional Name

4-methyl-2-[(4-methylphenyl)amino]-6-[(4-methylphenyl)imino]-5-{2-[2-(trifluoromethyl)phenyl]diazen-1-yl}-1H-pyridine-3-carbonitrile

SMILES

CC1=CC=C(NC2=C(C#N)C(C)=C(N=NC3=CC=CC=C3C(F)(F)F)C(N2)=NC2=CC=C(C)C=C2)C=C1

InChI Identifier

InChI=1S/C28H23F3N6/c1-17-8-12-20(13-9-17)33-26-22(16-32)19(3)25(27(35-26)34-21-14-10-18(2)11-15-21)37-36-24-7-5-4-6-23(24)28(29,30)31/h4-15H,1-3H3,(H2,33,34,35)

InChI Key

FOICTPKVVFHDJU-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Trifluoromethylbenzenes

Direct Parent

Trifluoromethylbenzenes

Alternative Parents

Substituents

Trifluoromethylbenzene
Aniline or substituted anilines
3-pyridinecarbonitrile
Aminopyridine
Toluene
Methylpyridine
Pyridine
Imidolactam
Heteroaromatic compound
Azo compound
Azacycle
Carbonitrile
Nitrile
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Organofluoride
Organohalogen compound
Amine
Organonitrogen compound
Organic nitrogen compound
Alkyl fluoride
Alkyl halide
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0036 g/L	ALOGPS
logP	6.49	ALOGPS
logP	7.6	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	8.77	ChemAxon
pKa (Strongest Basic)	5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.93 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	153.67 m³·mol⁻¹	ChemAxon
Polarizability	51.29 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0101190000-c7e889d3b1ba6777558c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ukc-8304930000-76ee3e3071ee044f0ab2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-6493000000-f7cea1161385cfda131c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dj-0902600000-c1639d7d932b3180bb6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0707900000-69f42eafa0e1513649c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03dl-0900000000-396574796ee8f4c5cac5	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

11605744

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

4-Methyl-2,6-bis-p-tolylamino-5-(2-trifluoromethyl-phenylazo)-nicotinonitrile (CHEM042757)

Structure for CHEM042757: 4-Methyl-2,6-bis-p-tolylamino-5-(2-trifluoromethyl-phenylazo)-nicotinonitrile