4-(1,1,2,2,2-pentafluoroethyl)imidazole-1,2-dicarbonitrile

C7HF5N4 — CID 135285320

IUPAC4-(1,1,2,2,2-pentafluoroethyl)imidazole-1,2-dicarbonitrile
SMILESN#Cc1nc(C(F)(F)C(F)(F)F)cn1C#N
InChIInChI=1S/C7HF5N4/c8-6(9,7(10,11)12)4-2-16(3-14)5(1-13)15-4/h2H
InChIKeyTVCACDFAZSGRAN-UHFFFAOYSA-N
MW236.10 g/mol
LogP1.74
Rot. Bonds1

About 4-(1,1,2,2,2-pentafluoroethyl)imidazole-1,2-dicarbonitrile

4-(1,1,2,2,2-pentafluoroethyl)imidazole-1,2-dicarbonitrile (PubChem CID 135285320) has the molecular formula C7HF5N4 and a molecular weight of 236.10 g/mol. Its IUPAC name is 4-(1,1,2,2,2-pentafluoroethyl)imidazole-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(1,1,2,2,2-pentafluoroethyl)imidazole-1,2-dicarbonitrile
PubChem CID135285320
Molecular FormulaC7HF5N4
Molecular Weight236.10 g/mol
Exact Mass236.01
IUPAC Name4-(1,1,2,2,2-pentafluoroethyl)imidazole-1,2-dicarbonitrile
SMILESN#Cc1nc(C(F)(F)C(F)(F)F)cn1C#N
InChIInChI=1S/C7HF5N4/c8-6(9,7(10,11)12)4-2-16(3-14)5(1-13)15-4/h2H
InChIKeyTVCACDFAZSGRAN-UHFFFAOYSA-N
XLogP1.74
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.10
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(1,1,2,2,2-pentafluoroethyl)imidazole-1,2-dicarbonitrile?
The IUPAC name of 4-(1,1,2,2,2-pentafluoroethyl)imidazole-1,2-dicarbonitrile (CID 135285320) is 4-(1,1,2,2,2-pentafluoroethyl)imidazole-1,2-dicarbonitrile.
What is the SMILES notation for 4-(1,1,2,2,2-pentafluoroethyl)imidazole-1,2-dicarbonitrile?
The canonical SMILES for 4-(1,1,2,2,2-pentafluoroethyl)imidazole-1,2-dicarbonitrile is N#Cc1nc(C(F)(F)C(F)(F)F)cn1C#N.
What is the InChIKey of 4-(1,1,2,2,2-pentafluoroethyl)imidazole-1,2-dicarbonitrile?
The InChIKey is TVCACDFAZSGRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HF5N4/c8-6(9,7(10,11)12)4-2-16(3-14)5(1-13)15-4/h2H.
What are the key properties of 4-(1,1,2,2,2-pentafluoroethyl)imidazole-1,2-dicarbonitrile?
4-(1,1,2,2,2-pentafluoroethyl)imidazole-1,2-dicarbonitrile has a molecular weight of 236.10 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,2-pentafluoroethyl)imidazole-1,2-dicarbonitrile is sourced from PubChem (CID 135285320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).