2-[3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C16H8F3N3O — CID 11674067

IUPAC2-[3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCC1=C(C#N)C(=C(C#N)C#N)OC1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H8F3N3O/c1-10-13(9-22)14(11(7-20)8-21)23-15(10,16(17,18)19)12-5-3-2-4-6-12/h2-6H,1H3
InChIKeyHALXLBYMOUPGRG-UHFFFAOYSA-N
MW315.25 g/mol
LogP3.62
Rot. Bonds1

About 2-[3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 11674067) has the molecular formula C16H8F3N3O and a molecular weight of 315.25 g/mol. Its IUPAC name is 2-[3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID11674067
Molecular FormulaC16H8F3N3O
Molecular Weight315.25 g/mol
Exact Mass315.06
IUPAC Name2-[3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCC1=C(C#N)C(=C(C#N)C#N)OC1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H8F3N3O/c1-10-13(9-22)14(11(7-20)8-21)23-15(10,16(17,18)19)12-5-3-2-4-6-12/h2-6H,1H3
InChIKeyHALXLBYMOUPGRG-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
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-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 11674067) is 2-[3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CC1=C(C#N)C(=C(C#N)C#N)OC1(c1ccccc1)C(F)(F)F.
What is the InChIKey of 2-[3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is HALXLBYMOUPGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3N3O/c1-10-13(9-22)14(11(7-20)8-21)23-15(10,16(17,18)19)12-5-3-2-4-6-12/h2-6H,1H3.
What are the key properties of 2-[3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 315.25 g/mol, XLogP of 3.62, 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-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 11674067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).