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

C6F3N4Na — CID 155726935

IUPACsodium 2-(trifluoromethyl)imidazol-3-ide-4,5-dicarbonitrile
SMILESN#Cc1nc(C(F)(F)F)[n-]c1C#N.[Na+]
InChIInChI=1S/C6F3N4.Na/c7-6(8,9)5-12-3(1-10)4(2-11)13-5;/q-1;+1
InChIKeyQWWDMMUHJPQMDO-UHFFFAOYSA-N
MW208.08 g/mol
LogP-2.20
Rot. Bonds

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

sodium 2-(trifluoromethyl)imidazol-3-ide-4,5-dicarbonitrile (PubChem CID 155726935) has the molecular formula C6F3N4Na and a molecular weight of 208.08 g/mol. Its IUPAC name is sodium 2-(trifluoromethyl)imidazol-3-ide-4,5-dicarbonitrile.

Molecular Properties

Compound Namesodium 2-(trifluoromethyl)imidazol-3-ide-4,5-dicarbonitrile
PubChem CID155726935
Molecular FormulaC6F3N4Na
Molecular Weight208.08 g/mol
Exact Mass208.00
IUPAC Namesodium 2-(trifluoromethyl)imidazol-3-ide-4,5-dicarbonitrile
SMILESN#Cc1nc(C(F)(F)F)[n-]c1C#N.[Na+]
InChIInChI=1S/C6F3N4.Na/c7-6(8,9)5-12-3(1-10)4(2-11)13-5;/q-1;+1
InChIKeyQWWDMMUHJPQMDO-UHFFFAOYSA-N
XLogP-2.20
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.08
LogP ≤ 5-2.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(trifluoromethyl)imidazol-3-ide-4,5-dicarbonitrile?
The IUPAC name of sodium 2-(trifluoromethyl)imidazol-3-ide-4,5-dicarbonitrile (CID 155726935) is sodium 2-(trifluoromethyl)imidazol-3-ide-4,5-dicarbonitrile.
What is the SMILES notation for sodium 2-(trifluoromethyl)imidazol-3-ide-4,5-dicarbonitrile?
The canonical SMILES for sodium 2-(trifluoromethyl)imidazol-3-ide-4,5-dicarbonitrile is N#Cc1nc(C(F)(F)F)[n-]c1C#N.[Na+].
What is the InChIKey of sodium 2-(trifluoromethyl)imidazol-3-ide-4,5-dicarbonitrile?
The InChIKey is QWWDMMUHJPQMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6F3N4.Na/c7-6(8,9)5-12-3(1-10)4(2-11)13-5;/q-1;+1.
What are the key properties of sodium 2-(trifluoromethyl)imidazol-3-ide-4,5-dicarbonitrile?
sodium 2-(trifluoromethyl)imidazol-3-ide-4,5-dicarbonitrile has a molecular weight of 208.08 g/mol, XLogP of -2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(trifluoromethyl)imidazol-3-ide-4,5-dicarbonitrile is sourced from PubChem (CID 155726935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).