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

C15H6F3N3O — CID 88967901

IUPAC2-[3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESN#CC1=CC(c2ccccc2)(C(F)(F)F)OC1=C(C#N)C#N
InChIInChI=1S/C15H6F3N3O/c16-15(17,18)14(12-4-2-1-3-5-12)6-10(7-19)13(22-14)11(8-20)9-21/h1-6H
InChIKeyLFRPXAZMBUZBAM-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.23
Rot. Bonds1

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

2-[3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 88967901) has the molecular formula C15H6F3N3O and a molecular weight of 301.23 g/mol. Its IUPAC name is 2-[3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID88967901
Molecular FormulaC15H6F3N3O
Molecular Weight301.23 g/mol
Exact Mass301.05
IUPAC Name2-[3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESN#CC1=CC(c2ccccc2)(C(F)(F)F)OC1=C(C#N)C#N
InChIInChI=1S/C15H6F3N3O/c16-15(17,18)14(12-4-2-1-3-5-12)6-10(7-19)13(22-14)11(8-20)9-21/h1-6H
InChIKeyLFRPXAZMBUZBAM-UHFFFAOYSA-N
XLogP3.23
TPSA80.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 53.23
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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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-[Methoxy(phenyl)methylidene]propanedinitrile
CID 726895
Trifluoromethyl-phenyl-tricyano-furan
CID 89877664
3-(4-Fluorophenyl)oxirane-2,2-dicarbonitrile
CID 137758580
2-(2-Methyl-6-phenyl-pyran-4-ylidene)-malononitrile
CID 789785
(1-Cyano-2,2,2-trifluoro-1-phenylethyl) acetate
CID 14318224
[(1R)-1-cyano-2,2,2-trifluoro-1-phenylethyl] acetate
CID 14318225

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 88967901) is 2-[3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is N#CC1=CC(c2ccccc2)(C(F)(F)F)OC1=C(C#N)C#N.
What is the InChIKey of 2-[3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is LFRPXAZMBUZBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6F3N3O/c16-15(17,18)14(12-4-2-1-3-5-12)6-10(7-19)13(22-14)11(8-20)9-21/h1-6H.
What are the key properties of 2-[3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 301.23 g/mol, XLogP of 3.23, 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-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 88967901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).