1-(2,2,2-trifluoroethyl)-4,5-dihydroimidazole-4-carbonitrile

C6H6F3N3 — CID 173378870

IUPAC1-(2,2,2-trifluoroethyl)-4,5-dihydroimidazole-4-carbonitrile
SMILESN#CC1CN(CC(F)(F)F)C=N1
InChIInChI=1S/C6H6F3N3/c7-6(8,9)3-12-2-5(1-10)11-4-12/h4-5H,2-3H2
InChIKeyDGJXOJIZCVOXPI-UHFFFAOYSA-N
MW177.13 g/mol
LogP0.78
Rot. Bonds1

About 1-(2,2,2-trifluoroethyl)-4,5-dihydroimidazole-4-carbonitrile

1-(2,2,2-trifluoroethyl)-4,5-dihydroimidazole-4-carbonitrile (PubChem CID 173378870) has the molecular formula C6H6F3N3 and a molecular weight of 177.13 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)-4,5-dihydroimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)-4,5-dihydroimidazole-4-carbonitrile
PubChem CID173378870
Molecular FormulaC6H6F3N3
Molecular Weight177.13 g/mol
Exact Mass177.05
IUPAC Name1-(2,2,2-trifluoroethyl)-4,5-dihydroimidazole-4-carbonitrile
SMILESN#CC1CN(CC(F)(F)F)C=N1
InChIInChI=1S/C6H6F3N3/c7-6(8,9)3-12-2-5(1-10)11-4-12/h4-5H,2-3H2
InChIKeyDGJXOJIZCVOXPI-UHFFFAOYSA-N
XLogP0.78
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.13
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2,2,2-trifluoroethyl)-4,5-dihydroimidazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)-4,5-dihydroimidazole-4-carbonitrile?
The IUPAC name of 1-(2,2,2-trifluoroethyl)-4,5-dihydroimidazole-4-carbonitrile (CID 173378870) is 1-(2,2,2-trifluoroethyl)-4,5-dihydroimidazole-4-carbonitrile.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)-4,5-dihydroimidazole-4-carbonitrile?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)-4,5-dihydroimidazole-4-carbonitrile is N#CC1CN(CC(F)(F)F)C=N1.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)-4,5-dihydroimidazole-4-carbonitrile?
The InChIKey is DGJXOJIZCVOXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3/c7-6(8,9)3-12-2-5(1-10)11-4-12/h4-5H,2-3H2.
What are the key properties of 1-(2,2,2-trifluoroethyl)-4,5-dihydroimidazole-4-carbonitrile?
1-(2,2,2-trifluoroethyl)-4,5-dihydroimidazole-4-carbonitrile has a molecular weight of 177.13 g/mol, XLogP of 0.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)-4,5-dihydroimidazole-4-carbonitrile is sourced from PubChem (CID 173378870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).