2-[3-cyano-5-(2,4-difluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile

C16H9F2N3O — CID 21337671

IUPAC2-[3-cyano-5-(2,4-difluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCC1=C(C#N)C(=C(C#N)C#N)OC1(C)c1ccc(F)cc1F
InChIInChI=1S/C16H9F2N3O/c1-9-12(8-21)15(10(6-19)7-20)22-16(9,2)13-4-3-11(17)5-14(13)18/h3-5H,1-2H3
InChIKeyUHMIWSTYMDDUHF-UHFFFAOYSA-N
MW297.26 g/mol
LogP3.35
Rot. Bonds1

About 2-[3-cyano-5-(2,4-difluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile

2-[3-cyano-5-(2,4-difluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 21337671) has the molecular formula C16H9F2N3O and a molecular weight of 297.26 g/mol. Its IUPAC name is 2-[3-cyano-5-(2,4-difluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-5-(2,4-difluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile
PubChem CID21337671
Molecular FormulaC16H9F2N3O
Molecular Weight297.26 g/mol
Exact Mass297.07
IUPAC Name2-[3-cyano-5-(2,4-difluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCC1=C(C#N)C(=C(C#N)C#N)OC1(C)c1ccc(F)cc1F
InChIInChI=1S/C16H9F2N3O/c1-9-12(8-21)15(10(6-19)7-20)22-16(9,2)13-4-3-11(17)5-14(13)18/h3-5H,1-2H3
InChIKeyUHMIWSTYMDDUHF-UHFFFAOYSA-N
XLogP3.35
TPSA80.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-5-(2,4-difluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-5-(2,4-difluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile (CID 21337671) is 2-[3-cyano-5-(2,4-difluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-5-(2,4-difluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-5-(2,4-difluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile is CC1=C(C#N)C(=C(C#N)C#N)OC1(C)c1ccc(F)cc1F.
What is the InChIKey of 2-[3-cyano-5-(2,4-difluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile?
The InChIKey is UHMIWSTYMDDUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2N3O/c1-9-12(8-21)15(10(6-19)7-20)22-16(9,2)13-4-3-11(17)5-14(13)18/h3-5H,1-2H3.
What are the key properties of 2-[3-cyano-5-(2,4-difluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile?
2-[3-cyano-5-(2,4-difluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 297.26 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-5-(2,4-difluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 21337671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).