1-(2,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile

C7H3F3N4 — CID 11367647

IUPAC1-(2,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CC(F)(F)F)c1C#N
InChIInChI=1S/C7H3F3N4/c8-7(9,10)3-14-4-13-5(1-11)6(14)2-12/h4H,3H2
InChIKeyAFRUEMMDVIXOGW-UHFFFAOYSA-N
MW200.12 g/mol
LogP1.19
Rot. Bonds1

About 1-(2,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile

1-(2,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile (PubChem CID 11367647) has the molecular formula C7H3F3N4 and a molecular weight of 200.12 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile
PubChem CID11367647
Molecular FormulaC7H3F3N4
Molecular Weight200.12 g/mol
Exact Mass200.03
IUPAC Name1-(2,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CC(F)(F)F)c1C#N
InChIInChI=1S/C7H3F3N4/c8-7(9,10)3-14-4-13-5(1-11)6(14)2-12/h4H,3H2
InChIKeyAFRUEMMDVIXOGW-UHFFFAOYSA-N
XLogP1.19
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.12
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(2,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile (CID 11367647) is 1-(2,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile is N#Cc1ncn(CC(F)(F)F)c1C#N.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile?
The InChIKey is AFRUEMMDVIXOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F3N4/c8-7(9,10)3-14-4-13-5(1-11)6(14)2-12/h4H,3H2.
What are the key properties of 1-(2,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile?
1-(2,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile has a molecular weight of 200.12 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 11367647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).