2-[[5-chloro-2-(3-fluorophenoxy)anilino]methylidene]propanedinitrile

C16H9ClFN3O — CID 168544169

IUPAC2-[[5-chloro-2-(3-fluorophenoxy)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(Cl)ccc1Oc1cccc(F)c1
InChIInChI=1S/C16H9ClFN3O/c17-12-4-5-16(22-14-3-1-2-13(18)7-14)15(6-12)21-10-11(8-19)9-20/h1-7,10,21H
InChIKeyVDAGQQTXNSJZMU-UHFFFAOYSA-N
MW313.72 g/mol
LogP4.61
Rot. Bonds4

About 2-[[5-chloro-2-(3-fluorophenoxy)anilino]methylidene]propanedinitrile

2-[[5-chloro-2-(3-fluorophenoxy)anilino]methylidene]propanedinitrile (PubChem CID 168544169) has the molecular formula C16H9ClFN3O and a molecular weight of 313.72 g/mol. Its IUPAC name is 2-[[5-chloro-2-(3-fluorophenoxy)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-chloro-2-(3-fluorophenoxy)anilino]methylidene]propanedinitrile
PubChem CID168544169
Molecular FormulaC16H9ClFN3O
Molecular Weight313.72 g/mol
Exact Mass313.04
IUPAC Name2-[[5-chloro-2-(3-fluorophenoxy)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(Cl)ccc1Oc1cccc(F)c1
InChIInChI=1S/C16H9ClFN3O/c17-12-4-5-16(22-14-3-1-2-13(18)7-14)15(6-12)21-10-11(8-19)9-20/h1-7,10,21H
InChIKeyVDAGQQTXNSJZMU-UHFFFAOYSA-N
XLogP4.61
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.72
LogP ≤ 54.61
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

N-[5-chloro-2-(3-fluorophenoxy)phenyl]formamide
CID 168652553
2-[[4-(3-bromophenoxy)-3-fluoroanilino]methylidene]propanedinitrile
CID 168542394
2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile
CID 168511631
2-[(2-ethoxy-5-fluoroanilino)methylidene]propanedinitrile
CID 168543731
2-chloro-5-(4-chlorophenoxy)-4-(2,2-dicyanoethenylamino)benzenesulfonic acid
CID 168544216
4-chloro-2-(3-fluorophenoxy)benzaldehyde
CID 58753975
4-chloro-2-(3-fluorophenoxy)-N'-hydroxybenzenecarboximidamide
CID 55182535
2-[[5-chloro-2-[hydroxy(phenyl)methyl]anilino]methylidene]propanedinitrile
CID 168544753
2-[[4-(4-chlorophenoxy)-3-(hydroxymethyl)anilino]methylidene]propanedinitrile
CID 168543610
N-(5-chloro-2-methoxyphenyl)-3-(2,2-dicyanoethenylamino)benzamide
CID 168543244
2-[[3-fluoro-4-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile
CID 168543016
2-[[2-(3-chlorophenoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169338954

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(3-fluorophenoxy)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-chloro-2-(3-fluorophenoxy)anilino]methylidene]propanedinitrile (CID 168544169) is 2-[[5-chloro-2-(3-fluorophenoxy)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-chloro-2-(3-fluorophenoxy)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-chloro-2-(3-fluorophenoxy)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1cc(Cl)ccc1Oc1cccc(F)c1.
What is the InChIKey of 2-[[5-chloro-2-(3-fluorophenoxy)anilino]methylidene]propanedinitrile?
The InChIKey is VDAGQQTXNSJZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClFN3O/c17-12-4-5-16(22-14-3-1-2-13(18)7-14)15(6-12)21-10-11(8-19)9-20/h1-7,10,21H.
What are the key properties of 2-[[5-chloro-2-(3-fluorophenoxy)anilino]methylidene]propanedinitrile?
2-[[5-chloro-2-(3-fluorophenoxy)anilino]methylidene]propanedinitrile has a molecular weight of 313.72 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(3-fluorophenoxy)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168544169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).