2-[3-cyano-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile

C16H6F5N3O — CID 56646802

IUPAC2-[3-cyano-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile
SMILESCC1=C(C#N)C(=C(C#N)C#N)OC1(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H6F5N3O/c1-6-8(5-24)15(7(3-22)4-23)25-16(6,2)9-10(17)12(19)14(21)13(20)11(9)18/h1-2H3
InChIKeyMOVULYMBQQUVIX-UHFFFAOYSA-N
MW351.23 g/mol
LogP3.77
Rot. Bonds1

About 2-[3-cyano-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile

2-[3-cyano-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile (PubChem CID 56646802) has the molecular formula C16H6F5N3O and a molecular weight of 351.23 g/mol. Its IUPAC name is 2-[3-cyano-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile
PubChem CID56646802
Molecular FormulaC16H6F5N3O
Molecular Weight351.23 g/mol
Exact Mass351.04
IUPAC Name2-[3-cyano-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile
SMILESCC1=C(C#N)C(=C(C#N)C#N)OC1(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H6F5N3O/c1-6-8(5-24)15(7(3-22)4-23)25-16(6,2)9-10(17)12(19)14(21)13(20)11(9)18/h1-2H3
InChIKeyMOVULYMBQQUVIX-UHFFFAOYSA-N
XLogP3.77
TPSA80.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-Cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2(5H)-ylidene)malononitrile
CID 11674067
2-[3-Cyano-5-(2,4-difluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile
CID 21337671
2-[3-Cyano-5-(4-fluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile
CID 53257381
2-[3-Cyano-4-(4-fluorophenyl)-5,5-dimethyl-5H-furan-2-ylidene]malononitrile
CID 53415751
(2Z)-2-[cyano(isocyano)methylidene]-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-3-carbonitrile
CID 58066425
(2Z)-5-(2,4-difluorophenyl)-2-(1-isocyanoethylidene)-4,5-dimethylfuran-3-carbonitrile
CID 58066446
(2Z)-2-[cyano(isocyano)methylidene]-5-(2,4-difluorophenyl)-4,5-dimethylfuran-3-carbonitrile
CID 58066467
(2Z)-2-(1-cyanoethylidene)-4-methyl-5-phenyl-5-(trifluoromethyl)furan-3-carbonitrile
CID 59370988
(2E)-2-(1-cyanoethylidene)-4-methyl-5-phenyl-5-(trifluoromethyl)furan-3-carbonitrile
CID 68397190
(2Z)-2-(1-cyanoethylidene)-5-(2,4-difluorophenyl)-4,5-dimethylfuran-3-carbonitrile
CID 71142039
(2Z)-2-(1-cyanoethylidene)-5-(4-fluorophenyl)-4,5-dimethylfuran-3-carbonitrile
CID 71142052
2-[3-Cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 88967901

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile (CID 56646802) is 2-[3-cyano-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile is CC1=C(C#N)C(=C(C#N)C#N)OC1(C)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-[3-cyano-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile?
The InChIKey is MOVULYMBQQUVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6F5N3O/c1-6-8(5-24)15(7(3-22)4-23)25-16(6,2)9-10(17)12(19)14(21)13(20)11(9)18/h1-2H3.
What are the key properties of 2-[3-cyano-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile has a molecular weight of 351.23 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 56646802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).