2-[6-(dicyanomethylidene)-1,3,4,5,7,8-hexafluoro-4a,5-dihydro-2H-naphthalen-2-yl]propanedinitrile

C16H4F6N4 — CID 166842101

IUPAC2-[6-(dicyanomethylidene)-1,3,4,5,7,8-hexafluoro-4a,5-dihydro-2H-naphthalen-2-yl]propanedinitrile
SMILESN#CC(C#N)=C1C(F)=C(F)C2=C(F)C(C(C#N)C#N)C(F)=C(F)C2C1F
InChIInChI=1S/C16H4F6N4/c17-11-7(5(1-23)2-24)13(19)15(21)10-9(11)16(22)14(20)8(12(10)18)6(3-25)4-26/h5,7,10,12H
InChIKeyMFMOKFXDOLQPQQ-UHFFFAOYSA-N
MW366.22 g/mol
LogP4.12
Rot. Bonds1

About 2-[6-(dicyanomethylidene)-1,3,4,5,7,8-hexafluoro-4a,5-dihydro-2H-naphthalen-2-yl]propanedinitrile

2-[6-(dicyanomethylidene)-1,3,4,5,7,8-hexafluoro-4a,5-dihydro-2H-naphthalen-2-yl]propanedinitrile (PubChem CID 166842101) has the molecular formula C16H4F6N4 and a molecular weight of 366.22 g/mol. Its IUPAC name is 2-[6-(dicyanomethylidene)-1,3,4,5,7,8-hexafluoro-4a,5-dihydro-2H-naphthalen-2-yl]propanedinitrile.

Molecular Properties

Compound Name2-[6-(dicyanomethylidene)-1,3,4,5,7,8-hexafluoro-4a,5-dihydro-2H-naphthalen-2-yl]propanedinitrile
PubChem CID166842101
Molecular FormulaC16H4F6N4
Molecular Weight366.22 g/mol
Exact Mass366.03
IUPAC Name2-[6-(dicyanomethylidene)-1,3,4,5,7,8-hexafluoro-4a,5-dihydro-2H-naphthalen-2-yl]propanedinitrile
SMILESN#CC(C#N)=C1C(F)=C(F)C2=C(F)C(C(C#N)C#N)C(F)=C(F)C2C1F
InChIInChI=1S/C16H4F6N4/c17-11-7(5(1-23)2-24)13(19)15(21)10-9(11)16(22)14(20)8(12(10)18)6(3-25)4-26/h5,7,10,12H
InChIKeyMFMOKFXDOLQPQQ-UHFFFAOYSA-N
XLogP4.12
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 54.12
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-[6-(dicyanomethylidene)-1,3,4,5,7,8-hexafluoro-4a,5-dihydro-2H-naphthalen-2-yl]propanedinitrile?
The IUPAC name of 2-[6-(dicyanomethylidene)-1,3,4,5,7,8-hexafluoro-4a,5-dihydro-2H-naphthalen-2-yl]propanedinitrile (CID 166842101) is 2-[6-(dicyanomethylidene)-1,3,4,5,7,8-hexafluoro-4a,5-dihydro-2H-naphthalen-2-yl]propanedinitrile.
What is the SMILES notation for 2-[6-(dicyanomethylidene)-1,3,4,5,7,8-hexafluoro-4a,5-dihydro-2H-naphthalen-2-yl]propanedinitrile?
The canonical SMILES for 2-[6-(dicyanomethylidene)-1,3,4,5,7,8-hexafluoro-4a,5-dihydro-2H-naphthalen-2-yl]propanedinitrile is N#CC(C#N)=C1C(F)=C(F)C2=C(F)C(C(C#N)C#N)C(F)=C(F)C2C1F.
What is the InChIKey of 2-[6-(dicyanomethylidene)-1,3,4,5,7,8-hexafluoro-4a,5-dihydro-2H-naphthalen-2-yl]propanedinitrile?
The InChIKey is MFMOKFXDOLQPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H4F6N4/c17-11-7(5(1-23)2-24)13(19)15(21)10-9(11)16(22)14(20)8(12(10)18)6(3-25)4-26/h5,7,10,12H.
What are the key properties of 2-[6-(dicyanomethylidene)-1,3,4,5,7,8-hexafluoro-4a,5-dihydro-2H-naphthalen-2-yl]propanedinitrile?
2-[6-(dicyanomethylidene)-1,3,4,5,7,8-hexafluoro-4a,5-dihydro-2H-naphthalen-2-yl]propanedinitrile has a molecular weight of 366.22 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(dicyanomethylidene)-1,3,4,5,7,8-hexafluoro-4a,5-dihydro-2H-naphthalen-2-yl]propanedinitrile is sourced from PubChem (CID 166842101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).