5-(2,2,2-trifluoro-1,1-dimethoxyethyl)-1H-imidazole

C7H9F3N2O2 — CID 588044

IUPAC5-(2,2,2-trifluoro-1,1-dimethoxyethyl)-1H-imidazole
SMILESCOC(OC)(c1cnc[nH]1)C(F)(F)F
InChIInChI=1S/C7H9F3N2O2/c1-13-6(14-2,7(8,9)10)5-3-11-4-12-5/h3-4H,1-2H3,(H,11,12)
InChIKeyBVTSOCUHNQFWLS-UHFFFAOYSA-N
MW210.16 g/mol
LogP1.42
Rot. Bonds3

About 5-(2,2,2-trifluoro-1,1-dimethoxyethyl)-1H-imidazole

5-(2,2,2-trifluoro-1,1-dimethoxyethyl)-1H-imidazole (PubChem CID 588044) has the molecular formula C7H9F3N2O2 and a molecular weight of 210.16 g/mol. Its IUPAC name is 5-(2,2,2-trifluoro-1,1-dimethoxyethyl)-1H-imidazole.

Molecular Properties

Compound Name5-(2,2,2-trifluoro-1,1-dimethoxyethyl)-1H-imidazole
PubChem CID588044
Molecular FormulaC7H9F3N2O2
Molecular Weight210.16 g/mol
Exact Mass210.06
IUPAC Name5-(2,2,2-trifluoro-1,1-dimethoxyethyl)-1H-imidazole
SMILESCOC(OC)(c1cnc[nH]1)C(F)(F)F
InChIInChI=1S/C7H9F3N2O2/c1-13-6(14-2,7(8,9)10)5-3-11-4-12-5/h3-4H,1-2H3,(H,11,12)
InChIKeyBVTSOCUHNQFWLS-UHFFFAOYSA-N
XLogP1.42
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.16
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(2,2,2-trifluoro-1,1-dimethoxyethyl)-1H-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 5-(2,2,2-trifluoro-1,1-dimethoxyethyl)-1H-imidazole?
The IUPAC name of 5-(2,2,2-trifluoro-1,1-dimethoxyethyl)-1H-imidazole (CID 588044) is 5-(2,2,2-trifluoro-1,1-dimethoxyethyl)-1H-imidazole.
What is the SMILES notation for 5-(2,2,2-trifluoro-1,1-dimethoxyethyl)-1H-imidazole?
The canonical SMILES for 5-(2,2,2-trifluoro-1,1-dimethoxyethyl)-1H-imidazole is COC(OC)(c1cnc[nH]1)C(F)(F)F.
What is the InChIKey of 5-(2,2,2-trifluoro-1,1-dimethoxyethyl)-1H-imidazole?
The InChIKey is BVTSOCUHNQFWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O2/c1-13-6(14-2,7(8,9)10)5-3-11-4-12-5/h3-4H,1-2H3,(H,11,12).
What are the key properties of 5-(2,2,2-trifluoro-1,1-dimethoxyethyl)-1H-imidazole?
5-(2,2,2-trifluoro-1,1-dimethoxyethyl)-1H-imidazole has a molecular weight of 210.16 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoro-1,1-dimethoxyethyl)-1H-imidazole is sourced from PubChem (CID 588044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).