2,5,5-trifluoro-3-methyl-4H-imidazole

C4H5F3N2 — CID 172834187

IUPAC2,5,5-trifluoro-3-methyl-4H-imidazole
SMILESCN1CC(F)(F)N=C1F
InChIInChI=1S/C4H5F3N2/c1-9-2-4(6,7)8-3(9)5/h2H2,1H3
InChIKeyVXTXQYQCFVBHBJ-UHFFFAOYSA-N
MW138.09 g/mol
LogP0.85
Rot. Bonds

About 2,5,5-trifluoro-3-methyl-4H-imidazole

2,5,5-trifluoro-3-methyl-4H-imidazole (PubChem CID 172834187) has the molecular formula C4H5F3N2 and a molecular weight of 138.09 g/mol. Its IUPAC name is 2,5,5-trifluoro-3-methyl-4H-imidazole.

Molecular Properties

Compound Name2,5,5-trifluoro-3-methyl-4H-imidazole
PubChem CID172834187
Molecular FormulaC4H5F3N2
Molecular Weight138.09 g/mol
Exact Mass138.04
IUPAC Name2,5,5-trifluoro-3-methyl-4H-imidazole
SMILESCN1CC(F)(F)N=C1F
InChIInChI=1S/C4H5F3N2/c1-9-2-4(6,7)8-3(9)5/h2H2,1H3
InChIKeyVXTXQYQCFVBHBJ-UHFFFAOYSA-N
XLogP0.85
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.09
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2,5,5-trifluoro-3-methyl-4H-imidazole 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 2,5,5-trifluoro-3-methyl-4H-imidazole?
The IUPAC name of 2,5,5-trifluoro-3-methyl-4H-imidazole (CID 172834187) is 2,5,5-trifluoro-3-methyl-4H-imidazole.
What is the SMILES notation for 2,5,5-trifluoro-3-methyl-4H-imidazole?
The canonical SMILES for 2,5,5-trifluoro-3-methyl-4H-imidazole is CN1CC(F)(F)N=C1F.
What is the InChIKey of 2,5,5-trifluoro-3-methyl-4H-imidazole?
The InChIKey is VXTXQYQCFVBHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3N2/c1-9-2-4(6,7)8-3(9)5/h2H2,1H3.
What are the key properties of 2,5,5-trifluoro-3-methyl-4H-imidazole?
2,5,5-trifluoro-3-methyl-4H-imidazole has a molecular weight of 138.09 g/mol, XLogP of 0.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trifluoro-3-methyl-4H-imidazole is sourced from PubChem (CID 172834187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).