3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile

C26H19Cl2F3N4OS — CID 169251905

IUPAC3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile
SMILESCSc1cnc2cc(-c3ccc(N(CC(F)(F)F)c4cc(Cl)c(OCCCl)c(C#N)c4)cc3)ccc2n1
InChIInChI=1S/C26H19Cl2F3N4OS/c1-37-24-14-33-23-11-17(4-7-22(23)34-24)16-2-5-19(6-3-16)35(15-26(29,30)31)20-10-18(13-32)25(21(28)12-20)36-9-8-27/h2-7,10-12,14H,8-9,15H2,1H3
InChIKeyAKBTWBCYALEASR-UHFFFAOYSA-N
MW563.43 g/mol
LogP7.86
Rot. Bonds8

About 3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile

3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile (PubChem CID 169251905) has the molecular formula C26H19Cl2F3N4OS and a molecular weight of 563.43 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile
PubChem CID169251905
Molecular FormulaC26H19Cl2F3N4OS
Molecular Weight563.43 g/mol
Exact Mass562.06
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile
SMILESCSc1cnc2cc(-c3ccc(N(CC(F)(F)F)c4cc(Cl)c(OCCCl)c(C#N)c4)cc3)ccc2n1
InChIInChI=1S/C26H19Cl2F3N4OS/c1-37-24-14-33-23-11-17(4-7-22(23)34-24)16-2-5-19(6-3-16)35(15-26(29,30)31)20-10-18(13-32)25(21(28)12-20)36-9-8-27/h2-7,10-12,14H,8-9,15H2,1H3
InChIKeyAKBTWBCYALEASR-UHFFFAOYSA-N
XLogP7.86
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.43
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile (CID 169251905) is 3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile is CSc1cnc2cc(-c3ccc(N(CC(F)(F)F)c4cc(Cl)c(OCCCl)c(C#N)c4)cc3)ccc2n1.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile?
The InChIKey is AKBTWBCYALEASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2F3N4OS/c1-37-24-14-33-23-11-17(4-7-22(23)34-24)16-2-5-19(6-3-16)35(15-26(29,30)31)20-10-18(13-32)25(21(28)12-20)36-9-8-27/h2-7,10-12,14H,8-9,15H2,1H3.
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile has a molecular weight of 563.43 g/mol, XLogP of 7.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile is sourced from PubChem (CID 169251905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).