2-(1,3,4,5,6,6-hexafluoronaphthalen-2-ylidene)propanedinitrile

C13H2F6N2 — CID 87278518

IUPAC2-(1,3,4,5,6,6-hexafluoronaphthalen-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=c1c(F)c(F)c2c(c1F)C=CC(F)(F)C=2F
InChIInChI=1S/C13H2F6N2/c14-9-6-1-2-13(18,19)12(17)8(6)11(16)10(15)7(9)5(3-20)4-21/h1-2H
InChIKeyHYQRILCXPDKYAU-UHFFFAOYSA-N
MW300.16 g/mol
LogP2.04
Rot. Bonds

About 2-(1,3,4,5,6,6-hexafluoronaphthalen-2-ylidene)propanedinitrile

2-(1,3,4,5,6,6-hexafluoronaphthalen-2-ylidene)propanedinitrile (PubChem CID 87278518) has the molecular formula C13H2F6N2 and a molecular weight of 300.16 g/mol. Its IUPAC name is 2-(1,3,4,5,6,6-hexafluoronaphthalen-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1,3,4,5,6,6-hexafluoronaphthalen-2-ylidene)propanedinitrile
PubChem CID87278518
Molecular FormulaC13H2F6N2
Molecular Weight300.16 g/mol
Exact Mass300.01
IUPAC Name2-(1,3,4,5,6,6-hexafluoronaphthalen-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=c1c(F)c(F)c2c(c1F)C=CC(F)(F)C=2F
InChIInChI=1S/C13H2F6N2/c14-9-6-1-2-13(18,19)12(17)8(6)11(16)10(15)7(9)5(3-20)4-21/h1-2H
InChIKeyHYQRILCXPDKYAU-UHFFFAOYSA-N
XLogP2.04
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,5,6,6-hexafluoronaphthalen-2-ylidene)propanedinitrile?
The IUPAC name of 2-(1,3,4,5,6,6-hexafluoronaphthalen-2-ylidene)propanedinitrile (CID 87278518) is 2-(1,3,4,5,6,6-hexafluoronaphthalen-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(1,3,4,5,6,6-hexafluoronaphthalen-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(1,3,4,5,6,6-hexafluoronaphthalen-2-ylidene)propanedinitrile is N#CC(C#N)=c1c(F)c(F)c2c(c1F)C=CC(F)(F)C=2F.
What is the InChIKey of 2-(1,3,4,5,6,6-hexafluoronaphthalen-2-ylidene)propanedinitrile?
The InChIKey is HYQRILCXPDKYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H2F6N2/c14-9-6-1-2-13(18,19)12(17)8(6)11(16)10(15)7(9)5(3-20)4-21/h1-2H.
What are the key properties of 2-(1,3,4,5,6,6-hexafluoronaphthalen-2-ylidene)propanedinitrile?
2-(1,3,4,5,6,6-hexafluoronaphthalen-2-ylidene)propanedinitrile has a molecular weight of 300.16 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,5,6,6-hexafluoronaphthalen-2-ylidene)propanedinitrile is sourced from PubChem (CID 87278518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).