4-[1-(2-butyl-6-ethylsulfanylphenyl)ethenylamino]-2-(trifluoromethyl)benzonitrile

C22H23F3N2S — CID 146226329

IUPAC4-[1-(2-butyl-6-ethylsulfanylphenyl)ethenylamino]-2-(trifluoromethyl)benzonitrile
SMILESC=C(Nc1ccc(C#N)c(C(F)(F)F)c1)c1c(CCCC)cccc1SCC
InChIInChI=1S/C22H23F3N2S/c1-4-6-8-16-9-7-10-20(28-5-2)21(16)15(3)27-18-12-11-17(14-26)19(13-18)22(23,24)25/h7,9-13,27H,3-6,8H2,1-2H3
InChIKeyQFFKSNDJDZLSIG-UHFFFAOYSA-N
MW404.50 g/mol
LogP7.11
Rot. Bonds8

About 4-[1-(2-butyl-6-ethylsulfanylphenyl)ethenylamino]-2-(trifluoromethyl)benzonitrile

4-[1-(2-butyl-6-ethylsulfanylphenyl)ethenylamino]-2-(trifluoromethyl)benzonitrile (PubChem CID 146226329) has the molecular formula C22H23F3N2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 4-[1-(2-butyl-6-ethylsulfanylphenyl)ethenylamino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[1-(2-butyl-6-ethylsulfanylphenyl)ethenylamino]-2-(trifluoromethyl)benzonitrile
PubChem CID146226329
Molecular FormulaC22H23F3N2S
Molecular Weight404.50 g/mol
Exact Mass404.15
IUPAC Name4-[1-(2-butyl-6-ethylsulfanylphenyl)ethenylamino]-2-(trifluoromethyl)benzonitrile
SMILESC=C(Nc1ccc(C#N)c(C(F)(F)F)c1)c1c(CCCC)cccc1SCC
InChIInChI=1S/C22H23F3N2S/c1-4-6-8-16-9-7-10-20(28-5-2)21(16)15(3)27-18-12-11-17(14-26)19(13-18)22(23,24)25/h7,9-13,27H,3-6,8H2,1-2H3
InChIKeyQFFKSNDJDZLSIG-UHFFFAOYSA-N
XLogP7.11
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.50
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-butyl-6-ethylsulfanylphenyl)ethenylamino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[1-(2-butyl-6-ethylsulfanylphenyl)ethenylamino]-2-(trifluoromethyl)benzonitrile (CID 146226329) is 4-[1-(2-butyl-6-ethylsulfanylphenyl)ethenylamino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[1-(2-butyl-6-ethylsulfanylphenyl)ethenylamino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[1-(2-butyl-6-ethylsulfanylphenyl)ethenylamino]-2-(trifluoromethyl)benzonitrile is C=C(Nc1ccc(C#N)c(C(F)(F)F)c1)c1c(CCCC)cccc1SCC.
What is the InChIKey of 4-[1-(2-butyl-6-ethylsulfanylphenyl)ethenylamino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is QFFKSNDJDZLSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2S/c1-4-6-8-16-9-7-10-20(28-5-2)21(16)15(3)27-18-12-11-17(14-26)19(13-18)22(23,24)25/h7,9-13,27H,3-6,8H2,1-2H3.
What are the key properties of 4-[1-(2-butyl-6-ethylsulfanylphenyl)ethenylamino]-2-(trifluoromethyl)benzonitrile?
4-[1-(2-butyl-6-ethylsulfanylphenyl)ethenylamino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 404.50 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-butyl-6-ethylsulfanylphenyl)ethenylamino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 146226329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).