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

C16H8F3N3O — CID 155371731

IUPAC2-[3-cyano-4,5-dimethyl-5-(2,4,6-trifluorophenyl)furan-2-ylidene]propanedinitrile
SMILESCC1=C(C#N)C(=C(C#N)C#N)OC1(C)c1c(F)cc(F)cc1F
InChIInChI=1S/C16H8F3N3O/c1-8-11(7-22)15(9(5-20)6-21)23-16(8,2)14-12(18)3-10(17)4-13(14)19/h3-4H,1-2H3
InChIKeyLRXGEWBYDVJBAX-UHFFFAOYSA-N
MW315.25 g/mol
LogP3.49
Rot. Bonds1

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

2-[3-cyano-4,5-dimethyl-5-(2,4,6-trifluorophenyl)furan-2-ylidene]propanedinitrile (PubChem CID 155371731) has the molecular formula C16H8F3N3O and a molecular weight of 315.25 g/mol. Its IUPAC name is 2-[3-cyano-4,5-dimethyl-5-(2,4,6-trifluorophenyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4,5-dimethyl-5-(2,4,6-trifluorophenyl)furan-2-ylidene]propanedinitrile
PubChem CID155371731
Molecular FormulaC16H8F3N3O
Molecular Weight315.25 g/mol
Exact Mass315.06
IUPAC Name2-[3-cyano-4,5-dimethyl-5-(2,4,6-trifluorophenyl)furan-2-ylidene]propanedinitrile
SMILESCC1=C(C#N)C(=C(C#N)C#N)OC1(C)c1c(F)cc(F)cc1F
InChIInChI=1S/C16H8F3N3O/c1-8-11(7-22)15(9(5-20)6-21)23-16(8,2)14-12(18)3-10(17)4-13(14)19/h3-4H,1-2H3
InChIKeyLRXGEWBYDVJBAX-UHFFFAOYSA-N
XLogP3.49
TPSA80.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 53.49
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-4,5-dimethyl-5-(2,4,6-trifluorophenyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4,5-dimethyl-5-(2,4,6-trifluorophenyl)furan-2-ylidene]propanedinitrile (CID 155371731) is 2-[3-cyano-4,5-dimethyl-5-(2,4,6-trifluorophenyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4,5-dimethyl-5-(2,4,6-trifluorophenyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4,5-dimethyl-5-(2,4,6-trifluorophenyl)furan-2-ylidene]propanedinitrile is CC1=C(C#N)C(=C(C#N)C#N)OC1(C)c1c(F)cc(F)cc1F.
What is the InChIKey of 2-[3-cyano-4,5-dimethyl-5-(2,4,6-trifluorophenyl)furan-2-ylidene]propanedinitrile?
The InChIKey is LRXGEWBYDVJBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3N3O/c1-8-11(7-22)15(9(5-20)6-21)23-16(8,2)14-12(18)3-10(17)4-13(14)19/h3-4H,1-2H3.
What are the key properties of 2-[3-cyano-4,5-dimethyl-5-(2,4,6-trifluorophenyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-4,5-dimethyl-5-(2,4,6-trifluorophenyl)furan-2-ylidene]propanedinitrile has a molecular weight of 315.25 g/mol, XLogP of 3.49, 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-(2,4,6-trifluorophenyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 155371731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).