2-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]ethene-1,1,2-tricarbonitrile

C18H6F6N4O — CID 168610420

IUPAC2-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(F)c(Oc2c(F)cc(C(F)(F)F)cc2F)c1
InChIInChI=1S/C18H6F6N4O/c19-12-2-1-11(28-15(8-27)9(6-25)7-26)5-16(12)29-17-13(20)3-10(4-14(17)21)18(22,23)24/h1-5,28H
InChIKeySCVSDKLTSYJIKT-UHFFFAOYSA-N
MW408.26 g/mol
LogP5.15
Rot. Bonds4

About 2-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]ethene-1,1,2-tricarbonitrile

2-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168610420) has the molecular formula C18H6F6N4O and a molecular weight of 408.26 g/mol. Its IUPAC name is 2-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]ethene-1,1,2-tricarbonitrile
PubChem CID168610420
Molecular FormulaC18H6F6N4O
Molecular Weight408.26 g/mol
Exact Mass408.04
IUPAC Name2-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(F)c(Oc2c(F)cc(C(F)(F)F)cc2F)c1
InChIInChI=1S/C18H6F6N4O/c19-12-2-1-11(28-15(8-27)9(6-25)7-26)5-16(12)29-17-13(20)3-10(4-14(17)21)18(22,23)24/h1-5,28H
InChIKeySCVSDKLTSYJIKT-UHFFFAOYSA-N
XLogP5.15
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.26
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168610285
2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]methylidene]propanedinitrile
CID 168545200
2-[4-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168610410
2-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile
CID 168610416
2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]methylidene]propanedinitrile
CID 168545196
(1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-2-iminoethanimidoyl cyanide
CID 172979979
2-(3-bromo-4-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168600572
2-(3-cyano-4-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168610628
2-[3-iodo-4-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168609701
(1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]-2-iminoethanimidoyl cyanide
CID 172979974
2-(3,5-difluoro-4-propan-2-yloxyanilino)ethene-1,1,2-tricarbonitrile
CID 168610129
1,3-difluoro-2-(2-fluoro-5-isocyanatophenoxy)-5-(trifluoromethyl)benzene
CID 169355662

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]ethene-1,1,2-tricarbonitrile (CID 168610420) is 2-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(F)c(Oc2c(F)cc(C(F)(F)F)cc2F)c1.
What is the InChIKey of 2-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is SCVSDKLTSYJIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6F6N4O/c19-12-2-1-11(28-15(8-27)9(6-25)7-26)5-16(12)29-17-13(20)3-10(4-14(17)21)18(22,23)24/h1-5,28H.
What are the key properties of 2-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]ethene-1,1,2-tricarbonitrile?
2-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 408.26 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168610420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).