sodium 2-(1,1,2,2,2-pentafluoroethyl)imidazol-3-ide-4,5-dicarbonitrile

C7F5N4Na — CID 159633470

IUPACsodium 2-(1,1,2,2,2-pentafluoroethyl)imidazol-3-ide-4,5-dicarbonitrile
SMILESN#Cc1nc(C(F)(F)C(F)(F)F)[n-]c1C#N.[Na+]
InChIInChI=1S/C7F5N4.Na/c8-6(9,7(10,11)12)5-15-3(1-13)4(2-14)16-5;/q-1;+1
InChIKeyMPKZYYXJUXSUGE-UHFFFAOYSA-N
MW258.09 g/mol
LogP-1.56
Rot. Bonds1

About sodium 2-(1,1,2,2,2-pentafluoroethyl)imidazol-3-ide-4,5-dicarbonitrile

sodium 2-(1,1,2,2,2-pentafluoroethyl)imidazol-3-ide-4,5-dicarbonitrile (PubChem CID 159633470) has the molecular formula C7F5N4Na and a molecular weight of 258.09 g/mol. Its IUPAC name is sodium 2-(1,1,2,2,2-pentafluoroethyl)imidazol-3-ide-4,5-dicarbonitrile.

Molecular Properties

Compound Namesodium 2-(1,1,2,2,2-pentafluoroethyl)imidazol-3-ide-4,5-dicarbonitrile
PubChem CID159633470
Molecular FormulaC7F5N4Na
Molecular Weight258.09 g/mol
Exact Mass257.99
IUPAC Namesodium 2-(1,1,2,2,2-pentafluoroethyl)imidazol-3-ide-4,5-dicarbonitrile
SMILESN#Cc1nc(C(F)(F)C(F)(F)F)[n-]c1C#N.[Na+]
InChIInChI=1S/C7F5N4.Na/c8-6(9,7(10,11)12)5-15-3(1-13)4(2-14)16-5;/q-1;+1
InChIKeyMPKZYYXJUXSUGE-UHFFFAOYSA-N
XLogP-1.56
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.09
LogP ≤ 5-1.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(1,1,2,2,2-pentafluoroethyl)imidazol-3-ide-4,5-dicarbonitrile?
The IUPAC name of sodium 2-(1,1,2,2,2-pentafluoroethyl)imidazol-3-ide-4,5-dicarbonitrile (CID 159633470) is sodium 2-(1,1,2,2,2-pentafluoroethyl)imidazol-3-ide-4,5-dicarbonitrile.
What is the SMILES notation for sodium 2-(1,1,2,2,2-pentafluoroethyl)imidazol-3-ide-4,5-dicarbonitrile?
The canonical SMILES for sodium 2-(1,1,2,2,2-pentafluoroethyl)imidazol-3-ide-4,5-dicarbonitrile is N#Cc1nc(C(F)(F)C(F)(F)F)[n-]c1C#N.[Na+].
What is the InChIKey of sodium 2-(1,1,2,2,2-pentafluoroethyl)imidazol-3-ide-4,5-dicarbonitrile?
The InChIKey is MPKZYYXJUXSUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7F5N4.Na/c8-6(9,7(10,11)12)5-15-3(1-13)4(2-14)16-5;/q-1;+1.
What are the key properties of sodium 2-(1,1,2,2,2-pentafluoroethyl)imidazol-3-ide-4,5-dicarbonitrile?
sodium 2-(1,1,2,2,2-pentafluoroethyl)imidazol-3-ide-4,5-dicarbonitrile has a molecular weight of 258.09 g/mol, XLogP of -1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(1,1,2,2,2-pentafluoroethyl)imidazol-3-ide-4,5-dicarbonitrile is sourced from PubChem (CID 159633470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).