1-ethyl-3-methyl-2H-imidazole;trifluoromethyl acetate

C9H15F3N2O2 — CID 158471518

IUPAC1-ethyl-3-methyl-2H-imidazole;trifluoromethyl acetate
SMILESCC(=O)OC(F)(F)F.CCN1C=CN(C)C1
InChIInChI=1S/C6H12N2.C3H3F3O2/c1-3-8-5-4-7(2)6-8;1-2(7)8-3(4,5)6/h4-5H,3,6H2,1-2H3;1H3
InChIKeyHGKDDWSREFOFIK-UHFFFAOYSA-N
MW240.22 g/mol
LogP1.75
Rot. Bonds1

About 1-ethyl-3-methyl-2H-imidazole;trifluoromethyl acetate

1-ethyl-3-methyl-2H-imidazole;trifluoromethyl acetate (PubChem CID 158471518) has the molecular formula C9H15F3N2O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is 1-ethyl-3-methyl-2H-imidazole;trifluoromethyl acetate.

Molecular Properties

Compound Name1-ethyl-3-methyl-2H-imidazole;trifluoromethyl acetate
PubChem CID158471518
Molecular FormulaC9H15F3N2O2
Molecular Weight240.22 g/mol
Exact Mass240.11
IUPAC Name1-ethyl-3-methyl-2H-imidazole;trifluoromethyl acetate
SMILESCC(=O)OC(F)(F)F.CCN1C=CN(C)C1
InChIInChI=1S/C6H12N2.C3H3F3O2/c1-3-8-5-4-7(2)6-8;1-2(7)8-3(4,5)6/h4-5H,3,6H2,1-2H3;1H3
InChIKeyHGKDDWSREFOFIK-UHFFFAOYSA-N
XLogP1.75
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-2H-imidazole;trifluoromethyl acetate?
The IUPAC name of 1-ethyl-3-methyl-2H-imidazole;trifluoromethyl acetate (CID 158471518) is 1-ethyl-3-methyl-2H-imidazole;trifluoromethyl acetate.
What is the SMILES notation for 1-ethyl-3-methyl-2H-imidazole;trifluoromethyl acetate?
The canonical SMILES for 1-ethyl-3-methyl-2H-imidazole;trifluoromethyl acetate is CC(=O)OC(F)(F)F.CCN1C=CN(C)C1.
What is the InChIKey of 1-ethyl-3-methyl-2H-imidazole;trifluoromethyl acetate?
The InChIKey is HGKDDWSREFOFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2.C3H3F3O2/c1-3-8-5-4-7(2)6-8;1-2(7)8-3(4,5)6/h4-5H,3,6H2,1-2H3;1H3.
What are the key properties of 1-ethyl-3-methyl-2H-imidazole;trifluoromethyl acetate?
1-ethyl-3-methyl-2H-imidazole;trifluoromethyl acetate has a molecular weight of 240.22 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-2H-imidazole;trifluoromethyl acetate is sourced from PubChem (CID 158471518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).