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

C16H10FN3O — CID 53415751

IUPAC2-[3-cyano-4-(4-fluorophenyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCC1(C)OC(=C(C#N)C#N)C(C#N)=C1c1ccc(F)cc1
InChIInChI=1S/C16H10FN3O/c1-16(2)14(10-3-5-12(17)6-4-10)13(9-20)15(21-16)11(7-18)8-19/h3-6H,1-2H3
InChIKeyZSCNXXRPYCIGMA-UHFFFAOYSA-N
MW279.27 g/mol
LogP3.21
Rot. Bonds1

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

2-[3-cyano-4-(4-fluorophenyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 53415751) has the molecular formula C16H10FN3O and a molecular weight of 279.27 g/mol. Its IUPAC name is 2-[3-cyano-4-(4-fluorophenyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-(4-fluorophenyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile
PubChem CID53415751
Molecular FormulaC16H10FN3O
Molecular Weight279.27 g/mol
Exact Mass279.08
IUPAC Name2-[3-cyano-4-(4-fluorophenyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCC1(C)OC(=C(C#N)C#N)C(C#N)=C1c1ccc(F)cc1
InChIInChI=1S/C16H10FN3O/c1-16(2)14(10-3-5-12(17)6-4-10)13(9-20)15(21-16)11(7-18)8-19/h3-6H,1-2H3
InChIKeyZSCNXXRPYCIGMA-UHFFFAOYSA-N
XLogP3.21
TPSA80.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 53.21
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-4-(4-fluorophenyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-(4-fluorophenyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 53415751) is 2-[3-cyano-4-(4-fluorophenyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-(4-fluorophenyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-(4-fluorophenyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile is CC1(C)OC(=C(C#N)C#N)C(C#N)=C1c1ccc(F)cc1.
What is the InChIKey of 2-[3-cyano-4-(4-fluorophenyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The InChIKey is ZSCNXXRPYCIGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3O/c1-16(2)14(10-3-5-12(17)6-4-10)13(9-20)15(21-16)11(7-18)8-19/h3-6H,1-2H3.
What are the key properties of 2-[3-cyano-4-(4-fluorophenyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile?
2-[3-cyano-4-(4-fluorophenyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 279.27 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(4-fluorophenyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 53415751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).