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

C16H10FN3O — CID 53257381

IUPAC2-[3-cyano-5-(4-fluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCC1=C(C#N)C(=C(C#N)C#N)OC1(C)c1ccc(F)cc1
InChIInChI=1S/C16H10FN3O/c1-10-14(9-20)15(11(7-18)8-19)21-16(10,2)12-3-5-13(17)6-4-12/h3-6H,1-2H3
InChIKeyXKEKDTJZXRKDNY-UHFFFAOYSA-N
MW279.27 g/mol
LogP3.21
Rot. Bonds1

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

2-[3-cyano-5-(4-fluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 53257381) has the molecular formula C16H10FN3O and a molecular weight of 279.27 g/mol. Its IUPAC name is 2-[3-cyano-5-(4-fluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-5-(4-fluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile
PubChem CID53257381
Molecular FormulaC16H10FN3O
Molecular Weight279.27 g/mol
Exact Mass279.08
IUPAC Name2-[3-cyano-5-(4-fluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCC1=C(C#N)C(=C(C#N)C#N)OC1(C)c1ccc(F)cc1
InChIInChI=1S/C16H10FN3O/c1-10-14(9-20)15(11(7-18)8-19)21-16(10,2)12-3-5-13(17)6-4-12/h3-6H,1-2H3
InChIKeyXKEKDTJZXRKDNY-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'}

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

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Related Compounds

2-(3-Cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2(5H)-ylidene)malononitrile
CID 11674067
[5-(4-Butylphenyl)-3-cyano-4,5-dimethylfuran-2(5H)-ylidene]propanedinitrile
CID 12138434
2-[3-Cyano-5-(2,4-difluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile
CID 21337671
2-[3-Cyano-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile
CID 56646802
Methoxyphenyl(trifluoromethyl)acetonitrile
CID 589652
3,3-Dimethyl-2-phenyloxirane-2-carbonitrile
CID 228843
2-(3-Fluorophenyl)-2-methoxyacetonitrile
CID 66070705
2-[Methoxy(phenyl)methylidene]propanedinitrile
CID 726895
4-Ethyl-2,5,5-triphenyl-4,5-dihydrofuran-3-carbonitrile
CID 12176593
2,4,5-Triphenyl-5-propyl-4,5-dihydrofuran-3-carbonitrile
CID 12176598
Trifluoromethyl-phenyl-tricyano-furan
CID 89877664
3-(4-Fluorophenyl)oxirane-2,2-dicarbonitrile
CID 137758580

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-5-(4-fluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-5-(4-fluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile (CID 53257381) is 2-[3-cyano-5-(4-fluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-5-(4-fluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-5-(4-fluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile is CC1=C(C#N)C(=C(C#N)C#N)OC1(C)c1ccc(F)cc1.
What is the InChIKey of 2-[3-cyano-5-(4-fluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile?
The InChIKey is XKEKDTJZXRKDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3O/c1-10-14(9-20)15(11(7-18)8-19)21-16(10,2)12-3-5-13(17)6-4-12/h3-6H,1-2H3.
What are the key properties of 2-[3-cyano-5-(4-fluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile?
2-[3-cyano-5-(4-fluorophenyl)-4,5-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-5-(4-fluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 53257381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).