2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]methylidene]propanedinitrile

C17H7F6N3O — CID 168545200

IUPAC2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(F)c(Oc2c(F)cc(C(F)(F)F)cc2F)c1
InChIInChI=1S/C17H7F6N3O/c18-12-2-1-11(26-8-9(6-24)7-25)5-15(12)27-16-13(19)3-10(4-14(16)20)17(21,22)23/h1-5,8,26H
InChIKeyONOJTHRVGWKFRX-UHFFFAOYSA-N
MW383.25 g/mol
LogP5.26
Rot. Bonds4

About 2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]methylidene]propanedinitrile

2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]methylidene]propanedinitrile (PubChem CID 168545200) has the molecular formula C17H7F6N3O and a molecular weight of 383.25 g/mol. Its IUPAC name is 2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]methylidene]propanedinitrile
PubChem CID168545200
Molecular FormulaC17H7F6N3O
Molecular Weight383.25 g/mol
Exact Mass383.05
IUPAC Name2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(F)c(Oc2c(F)cc(C(F)(F)F)cc2F)c1
InChIInChI=1S/C17H7F6N3O/c18-12-2-1-11(26-8-9(6-24)7-25)5-15(12)27-16-13(19)3-10(4-14(16)20)17(21,22)23/h1-5,8,26H
InChIKeyONOJTHRVGWKFRX-UHFFFAOYSA-N
XLogP5.26
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.25
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]methylidene]propanedinitrile
CID 168545196
2-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168610420
2-[[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]propanedinitrile
CID 168545186
(1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-2-iminoethanimidoyl cyanide
CID 172979979
2-[[3,4-bis(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168542112
N-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluorophenyl]formamide
CID 168651705
2-[[3-hydroxy-4-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168542994
(1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]-2-iminoethanimidoyl cyanide
CID 172979974
1,3-difluoro-2-(2-fluoro-5-isocyanatophenoxy)-5-(trifluoromethyl)benzene
CID 169355662
2-[[3-fluoro-4-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile
CID 168543016
(1Z)-2-amino-N-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-2-iminoethanimidoyl cyanide
CID 172979874
2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168610285

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]methylidene]propanedinitrile (CID 168545200) is 2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(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]methylidene]propanedinitrile?
The InChIKey is ONOJTHRVGWKFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7F6N3O/c18-12-2-1-11(26-8-9(6-24)7-25)5-15(12)27-16-13(19)3-10(4-14(16)20)17(21,22)23/h1-5,8,26H.
What are the key properties of 2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]methylidene]propanedinitrile?
2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]methylidene]propanedinitrile has a molecular weight of 383.25 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]methylidene]propanedinitrile is sourced from PubChem (CID 168545200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).