2-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile

C18H6BrF5N4O — CID 168610416

IUPAC2-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(Oc2c(F)cc(C(F)(F)F)cc2F)ccc1Br
InChIInChI=1S/C18H6BrF5N4O/c19-12-2-1-11(5-15(12)28-16(8-27)9(6-25)7-26)29-17-13(20)3-10(4-14(17)21)18(22,23)24/h1-5,28H
InChIKeySTFNBUPUOCMJEN-UHFFFAOYSA-N
MW469.17 g/mol
LogP5.78
Rot. Bonds4

About 2-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile

2-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168610416) has the molecular formula C18H6BrF5N4O and a molecular weight of 469.17 g/mol. Its IUPAC name is 2-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168610416
Molecular FormulaC18H6BrF5N4O
Molecular Weight469.17 g/mol
Exact Mass467.96
IUPAC Name2-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(Oc2c(F)cc(C(F)(F)F)cc2F)ccc1Br
InChIInChI=1S/C18H6BrF5N4O/c19-12-2-1-11(5-15(12)28-16(8-27)9(6-25)7-26)29-17-13(20)3-10(4-14(17)21)18(22,23)24/h1-5,28H
InChIKeySTFNBUPUOCMJEN-UHFFFAOYSA-N
XLogP5.78
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.17
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168610410
2-[2-bromo-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168606224
2-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168610420
(1Z)-2-amino-N-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-2-iminoethanimidoyl cyanide
CID 172979975
2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168610285
2-[2-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile
CID 168609850
2-[4-phenoxy-2-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607453
2-[2,5-bis(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168601022
3-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557150
2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168600544
[4-fluoro-3-(1,2,2-tricyanoethenylamino)phenyl] acetate
CID 168609856
2-[[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]propanedinitrile
CID 168545186

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile (CID 168610416) is 2-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1cc(Oc2c(F)cc(C(F)(F)F)cc2F)ccc1Br.
What is the InChIKey of 2-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is STFNBUPUOCMJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6BrF5N4O/c19-12-2-1-11(5-15(12)28-16(8-27)9(6-25)7-26)29-17-13(20)3-10(4-14(17)21)18(22,23)24/h1-5,28H.
What are the key properties of 2-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile?
2-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 469.17 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168610416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).