1-(2-fluoroethyl)-2-methylimidazole-4,5-dicarbonitrile

C8H7FN4 — CID 130668229

IUPAC1-(2-fluoroethyl)-2-methylimidazole-4,5-dicarbonitrile
SMILESCc1nc(C#N)c(C#N)n1CCF
InChIInChI=1S/C8H7FN4/c1-6-12-7(4-10)8(5-11)13(6)3-2-9/h2-3H2,1H3
InChIKeyJVWSMVCLTHXDEW-UHFFFAOYSA-N
MW178.17 g/mol
LogP0.90
Rot. Bonds2

About 1-(2-fluoroethyl)-2-methylimidazole-4,5-dicarbonitrile

1-(2-fluoroethyl)-2-methylimidazole-4,5-dicarbonitrile (PubChem CID 130668229) has the molecular formula C8H7FN4 and a molecular weight of 178.17 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-2-methylimidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(2-fluoroethyl)-2-methylimidazole-4,5-dicarbonitrile
PubChem CID130668229
Molecular FormulaC8H7FN4
Molecular Weight178.17 g/mol
Exact Mass178.07
IUPAC Name1-(2-fluoroethyl)-2-methylimidazole-4,5-dicarbonitrile
SMILESCc1nc(C#N)c(C#N)n1CCF
InChIInChI=1S/C8H7FN4/c1-6-12-7(4-10)8(5-11)13(6)3-2-9/h2-3H2,1H3
InChIKeyJVWSMVCLTHXDEW-UHFFFAOYSA-N
XLogP0.90
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.17
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-2-methylimidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(2-fluoroethyl)-2-methylimidazole-4,5-dicarbonitrile (CID 130668229) is 1-(2-fluoroethyl)-2-methylimidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(2-fluoroethyl)-2-methylimidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(2-fluoroethyl)-2-methylimidazole-4,5-dicarbonitrile is Cc1nc(C#N)c(C#N)n1CCF.
What is the InChIKey of 1-(2-fluoroethyl)-2-methylimidazole-4,5-dicarbonitrile?
The InChIKey is JVWSMVCLTHXDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN4/c1-6-12-7(4-10)8(5-11)13(6)3-2-9/h2-3H2,1H3.
What are the key properties of 1-(2-fluoroethyl)-2-methylimidazole-4,5-dicarbonitrile?
1-(2-fluoroethyl)-2-methylimidazole-4,5-dicarbonitrile has a molecular weight of 178.17 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-2-methylimidazole-4,5-dicarbonitrile is sourced from PubChem (CID 130668229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).