4-butan-2-yl-1-(2,2,2-trifluoroethyl)imidazole

C9H13F3N2 — CID 163393667

IUPAC4-butan-2-yl-1-(2,2,2-trifluoroethyl)imidazole
SMILESCCC(C)c1cn(CC(F)(F)F)cn1
InChIInChI=1S/C9H13F3N2/c1-3-7(2)8-4-14(6-13-8)5-9(10,11)12/h4,6-7H,3,5H2,1-2H3
InChIKeyAHMXUEIQQHOALK-UHFFFAOYSA-N
MW206.21 g/mol
LogP2.96
Rot. Bonds3

About 4-butan-2-yl-1-(2,2,2-trifluoroethyl)imidazole

4-butan-2-yl-1-(2,2,2-trifluoroethyl)imidazole (PubChem CID 163393667) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 4-butan-2-yl-1-(2,2,2-trifluoroethyl)imidazole.

Molecular Properties

Compound Name4-butan-2-yl-1-(2,2,2-trifluoroethyl)imidazole
PubChem CID163393667
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name4-butan-2-yl-1-(2,2,2-trifluoroethyl)imidazole
SMILESCCC(C)c1cn(CC(F)(F)F)cn1
InChIInChI=1S/C9H13F3N2/c1-3-7(2)8-4-14(6-13-8)5-9(10,11)12/h4,6-7H,3,5H2,1-2H3
InChIKeyAHMXUEIQQHOALK-UHFFFAOYSA-N
XLogP2.96
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-butan-2-yl-1-(2,2,2-trifluoroethyl)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 4-butan-2-yl-1-(2,2,2-trifluoroethyl)imidazole?
The IUPAC name of 4-butan-2-yl-1-(2,2,2-trifluoroethyl)imidazole (CID 163393667) is 4-butan-2-yl-1-(2,2,2-trifluoroethyl)imidazole.
What is the SMILES notation for 4-butan-2-yl-1-(2,2,2-trifluoroethyl)imidazole?
The canonical SMILES for 4-butan-2-yl-1-(2,2,2-trifluoroethyl)imidazole is CCC(C)c1cn(CC(F)(F)F)cn1.
What is the InChIKey of 4-butan-2-yl-1-(2,2,2-trifluoroethyl)imidazole?
The InChIKey is AHMXUEIQQHOALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2/c1-3-7(2)8-4-14(6-13-8)5-9(10,11)12/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 4-butan-2-yl-1-(2,2,2-trifluoroethyl)imidazole?
4-butan-2-yl-1-(2,2,2-trifluoroethyl)imidazole has a molecular weight of 206.21 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-1-(2,2,2-trifluoroethyl)imidazole is sourced from PubChem (CID 163393667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).