4,4-diethyl-2-[2-(trifluoromethoxy)phenyl]-1H-imidazol-3-ium-5-one

C14H16F3N2O2+ — CID 162564669

IUPAC4,4-diethyl-2-[2-(trifluoromethoxy)phenyl]-1H-imidazol-3-ium-5-one
SMILESCCC1(CC)[NH+]=C(c2ccccc2OC(F)(F)F)NC1=O
InChIInChI=1S/C14H15F3N2O2/c1-3-13(4-2)12(20)18-11(19-13)9-7-5-6-8-10(9)21-14(15,16)17/h5-8H,3-4H2,1-2H3,(H,18,19,20)/p+1
InChIKeyLYKWOYFJRXFNEQ-UHFFFAOYSA-O
MW301.29 g/mol
LogP1.10
Rot. Bonds4

About 4,4-diethyl-2-[2-(trifluoromethoxy)phenyl]-1H-imidazol-3-ium-5-one

4,4-diethyl-2-[2-(trifluoromethoxy)phenyl]-1H-imidazol-3-ium-5-one (PubChem CID 162564669) has the molecular formula C14H16F3N2O2+ and a molecular weight of 301.29 g/mol. Its IUPAC name is 4,4-diethyl-2-[2-(trifluoromethoxy)phenyl]-1H-imidazol-3-ium-5-one.

Molecular Properties

Compound Name4,4-diethyl-2-[2-(trifluoromethoxy)phenyl]-1H-imidazol-3-ium-5-one
PubChem CID162564669
Molecular FormulaC14H16F3N2O2+
Molecular Weight301.29 g/mol
Exact Mass301.12
IUPAC Name4,4-diethyl-2-[2-(trifluoromethoxy)phenyl]-1H-imidazol-3-ium-5-one
SMILESCCC1(CC)[NH+]=C(c2ccccc2OC(F)(F)F)NC1=O
InChIInChI=1S/C14H15F3N2O2/c1-3-13(4-2)12(20)18-11(19-13)9-7-5-6-8-10(9)21-14(15,16)17/h5-8H,3-4H2,1-2H3,(H,18,19,20)/p+1
InChIKeyLYKWOYFJRXFNEQ-UHFFFAOYSA-O
XLogP1.10
TPSA52.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4,4-diethyl-2-[2-(trifluoromethoxy)phenyl]-1H-imidazol-3-ium-5-one 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 4,4-diethyl-2-[2-(trifluoromethoxy)phenyl]-1H-imidazol-3-ium-5-one?
The IUPAC name of 4,4-diethyl-2-[2-(trifluoromethoxy)phenyl]-1H-imidazol-3-ium-5-one (CID 162564669) is 4,4-diethyl-2-[2-(trifluoromethoxy)phenyl]-1H-imidazol-3-ium-5-one.
What is the SMILES notation for 4,4-diethyl-2-[2-(trifluoromethoxy)phenyl]-1H-imidazol-3-ium-5-one?
The canonical SMILES for 4,4-diethyl-2-[2-(trifluoromethoxy)phenyl]-1H-imidazol-3-ium-5-one is CCC1(CC)[NH+]=C(c2ccccc2OC(F)(F)F)NC1=O.
What is the InChIKey of 4,4-diethyl-2-[2-(trifluoromethoxy)phenyl]-1H-imidazol-3-ium-5-one?
The InChIKey is LYKWOYFJRXFNEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15F3N2O2/c1-3-13(4-2)12(20)18-11(19-13)9-7-5-6-8-10(9)21-14(15,16)17/h5-8H,3-4H2,1-2H3,(H,18,19,20)/p+1.
What are the key properties of 4,4-diethyl-2-[2-(trifluoromethoxy)phenyl]-1H-imidazol-3-ium-5-one?
4,4-diethyl-2-[2-(trifluoromethoxy)phenyl]-1H-imidazol-3-ium-5-one has a molecular weight of 301.29 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethyl-2-[2-(trifluoromethoxy)phenyl]-1H-imidazol-3-ium-5-one is sourced from PubChem (CID 162564669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).