2-[[4-(3-bromophenoxy)-3-fluoroanilino]methylidene]propanedinitrile

C16H9BrFN3O — CID 168542394

IUPAC2-[[4-(3-bromophenoxy)-3-fluoroanilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(Oc2cccc(Br)c2)c(F)c1
InChIInChI=1S/C16H9BrFN3O/c17-12-2-1-3-14(6-12)22-16-5-4-13(7-15(16)18)21-10-11(8-19)9-20/h1-7,10,21H
InChIKeyAMYVPXQHJHFIFO-UHFFFAOYSA-N
MW358.17 g/mol
LogP4.72
Rot. Bonds4

About 2-[[4-(3-bromophenoxy)-3-fluoroanilino]methylidene]propanedinitrile

2-[[4-(3-bromophenoxy)-3-fluoroanilino]methylidene]propanedinitrile (PubChem CID 168542394) has the molecular formula C16H9BrFN3O and a molecular weight of 358.17 g/mol. Its IUPAC name is 2-[[4-(3-bromophenoxy)-3-fluoroanilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(3-bromophenoxy)-3-fluoroanilino]methylidene]propanedinitrile
PubChem CID168542394
Molecular FormulaC16H9BrFN3O
Molecular Weight358.17 g/mol
Exact Mass356.99
IUPAC Name2-[[4-(3-bromophenoxy)-3-fluoroanilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(Oc2cccc(Br)c2)c(F)c1
InChIInChI=1S/C16H9BrFN3O/c17-12-2-1-3-14(6-12)22-16-5-4-13(7-15(16)18)21-10-11(8-19)9-20/h1-7,10,21H
InChIKeyAMYVPXQHJHFIFO-UHFFFAOYSA-N
XLogP4.72
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.17
LogP ≤ 54.72
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-fluoro-4-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile
CID 168543016
2-[[5-chloro-2-(3-fluorophenoxy)anilino]methylidene]propanedinitrile
CID 168544169
(1R)-1-[4-(3-bromophenoxy)-3-fluorophenyl]ethanol
CID 78941612
N-[[4-(3-bromophenoxy)-3-fluorophenyl]methyl]ethanamine
CID 43283217
2-[(3-fluoro-4-phenoxyphenyl)hydrazinylidene]propanedinitrile
CID 166903327
2-[[4-(4-chlorophenoxy)-3-(hydroxymethyl)anilino]methylidene]propanedinitrile
CID 168543610
2-[[3,4-bis(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168542112
1-[3-(4-bromo-2-fluorophenoxy)phenyl]ethanone
CID 79167211
2-[3-(3-bromophenoxy)-4-fluorophenyl]acetonitrile
CID 18456835
2-[[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]propanedinitrile
CID 168545186
2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]methylidene]propanedinitrile
CID 168545200
2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]methylidene]propanedinitrile
CID 168545196

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-bromophenoxy)-3-fluoroanilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(3-bromophenoxy)-3-fluoroanilino]methylidene]propanedinitrile (CID 168542394) is 2-[[4-(3-bromophenoxy)-3-fluoroanilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(3-bromophenoxy)-3-fluoroanilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(3-bromophenoxy)-3-fluoroanilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(Oc2cccc(Br)c2)c(F)c1.
What is the InChIKey of 2-[[4-(3-bromophenoxy)-3-fluoroanilino]methylidene]propanedinitrile?
The InChIKey is AMYVPXQHJHFIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrFN3O/c17-12-2-1-3-14(6-12)22-16-5-4-13(7-15(16)18)21-10-11(8-19)9-20/h1-7,10,21H.
What are the key properties of 2-[[4-(3-bromophenoxy)-3-fluoroanilino]methylidene]propanedinitrile?
2-[[4-(3-bromophenoxy)-3-fluoroanilino]methylidene]propanedinitrile has a molecular weight of 358.17 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-bromophenoxy)-3-fluoroanilino]methylidene]propanedinitrile is sourced from PubChem (CID 168542394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).