2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-yl]propanedinitrile

C12H2F4N4 — CID 89046068

IUPAC2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-yl]propanedinitrile
SMILESN#CC(C#N)=C1C(F)=C(F)C(C(C#N)C#N)C(F)=C1F
InChIInChI=1S/C12H2F4N4/c13-9-7(5(1-17)2-18)10(14)12(16)8(11(9)15)6(3-19)4-20/h5,7H
InChIKeyAIJFGRBZSPUEOV-UHFFFAOYSA-N
MW278.17 g/mol
LogP2.92
Rot. Bonds1

About 2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-yl]propanedinitrile

2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-yl]propanedinitrile (PubChem CID 89046068) has the molecular formula C12H2F4N4 and a molecular weight of 278.17 g/mol. Its IUPAC name is 2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-yl]propanedinitrile.

Molecular Properties

Compound Name2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-yl]propanedinitrile
PubChem CID89046068
Molecular FormulaC12H2F4N4
Molecular Weight278.17 g/mol
Exact Mass278.02
IUPAC Name2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-yl]propanedinitrile
SMILESN#CC(C#N)=C1C(F)=C(F)C(C(C#N)C#N)C(F)=C1F
InChIInChI=1S/C12H2F4N4/c13-9-7(5(1-17)2-18)10(14)12(16)8(11(9)15)6(3-19)4-20/h5,7H
InChIKeyAIJFGRBZSPUEOV-UHFFFAOYSA-N
XLogP2.92
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 52.92
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-[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-yl]propanedinitrile?
The IUPAC name of 2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-yl]propanedinitrile (CID 89046068) is 2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-yl]propanedinitrile.
What is the SMILES notation for 2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-yl]propanedinitrile?
The canonical SMILES for 2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-yl]propanedinitrile is N#CC(C#N)=C1C(F)=C(F)C(C(C#N)C#N)C(F)=C1F.
What is the InChIKey of 2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-yl]propanedinitrile?
The InChIKey is AIJFGRBZSPUEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2F4N4/c13-9-7(5(1-17)2-18)10(14)12(16)8(11(9)15)6(3-19)4-20/h5,7H.
What are the key properties of 2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-yl]propanedinitrile?
2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-yl]propanedinitrile has a molecular weight of 278.17 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-yl]propanedinitrile is sourced from PubChem (CID 89046068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).