2-(diethoxymethyl)-5-(trifluoromethyl)-1H-imidazole

C9H13F3N2O2 — CID 14960671

IUPAC2-(diethoxymethyl)-5-(trifluoromethyl)-1H-imidazole
SMILESCCOC(OCC)c1ncc(C(F)(F)F)[nH]1
InChIInChI=1S/C9H13F3N2O2/c1-3-15-8(16-4-2)7-13-5-6(14-7)9(10,11)12/h5,8H,3-4H2,1-2H3,(H,13,14)
InChIKeyUGVGEAVLNXDEEH-UHFFFAOYSA-N
MW238.21 g/mol
LogP2.50
Rot. Bonds5

About 2-(diethoxymethyl)-5-(trifluoromethyl)-1H-imidazole

2-(diethoxymethyl)-5-(trifluoromethyl)-1H-imidazole (PubChem CID 14960671) has the molecular formula C9H13F3N2O2 and a molecular weight of 238.21 g/mol. Its IUPAC name is 2-(diethoxymethyl)-5-(trifluoromethyl)-1H-imidazole.

Molecular Properties

Compound Name2-(diethoxymethyl)-5-(trifluoromethyl)-1H-imidazole
PubChem CID14960671
Molecular FormulaC9H13F3N2O2
Molecular Weight238.21 g/mol
Exact Mass238.09
IUPAC Name2-(diethoxymethyl)-5-(trifluoromethyl)-1H-imidazole
SMILESCCOC(OCC)c1ncc(C(F)(F)F)[nH]1
InChIInChI=1S/C9H13F3N2O2/c1-3-15-8(16-4-2)7-13-5-6(14-7)9(10,11)12/h5,8H,3-4H2,1-2H3,(H,13,14)
InChIKeyUGVGEAVLNXDEEH-UHFFFAOYSA-N
XLogP2.50
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(diethoxymethyl)-5-(trifluoromethyl)-1H-imidazole?
The IUPAC name of 2-(diethoxymethyl)-5-(trifluoromethyl)-1H-imidazole (CID 14960671) is 2-(diethoxymethyl)-5-(trifluoromethyl)-1H-imidazole.
What is the SMILES notation for 2-(diethoxymethyl)-5-(trifluoromethyl)-1H-imidazole?
The canonical SMILES for 2-(diethoxymethyl)-5-(trifluoromethyl)-1H-imidazole is CCOC(OCC)c1ncc(C(F)(F)F)[nH]1.
What is the InChIKey of 2-(diethoxymethyl)-5-(trifluoromethyl)-1H-imidazole?
The InChIKey is UGVGEAVLNXDEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O2/c1-3-15-8(16-4-2)7-13-5-6(14-7)9(10,11)12/h5,8H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 2-(diethoxymethyl)-5-(trifluoromethyl)-1H-imidazole?
2-(diethoxymethyl)-5-(trifluoromethyl)-1H-imidazole has a molecular weight of 238.21 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethoxymethyl)-5-(trifluoromethyl)-1H-imidazole is sourced from PubChem (CID 14960671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).