1-ethenyl-3-ethyl-2H-imidazole;2,2,2-trifluoroacetic acid

C9H13F3N2O2 — CID 175359748

IUPAC1-ethenyl-3-ethyl-2H-imidazole;2,2,2-trifluoroacetic acid
SMILESC=CN1C=CN(CC)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H12N2.C2HF3O2/c1-3-8-5-6-9(4-2)7-8;3-2(4,5)1(6)7/h3,5-6H,1,4,7H2,2H3;(H,6,7)
InChIKeyODFTYOWKFBPIAE-UHFFFAOYSA-N
MW238.21 g/mol
LogP1.83
Rot. Bonds2

About 1-ethenyl-3-ethyl-2H-imidazole;2,2,2-trifluoroacetic acid

1-ethenyl-3-ethyl-2H-imidazole;2,2,2-trifluoroacetic acid (PubChem CID 175359748) has the molecular formula C9H13F3N2O2 and a molecular weight of 238.21 g/mol. Its IUPAC name is 1-ethenyl-3-ethyl-2H-imidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-ethenyl-3-ethyl-2H-imidazole;2,2,2-trifluoroacetic acid
PubChem CID175359748
Molecular FormulaC9H13F3N2O2
Molecular Weight238.21 g/mol
Exact Mass238.09
IUPAC Name1-ethenyl-3-ethyl-2H-imidazole;2,2,2-trifluoroacetic acid
SMILESC=CN1C=CN(CC)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H12N2.C2HF3O2/c1-3-8-5-6-9(4-2)7-8;3-2(4,5)1(6)7/h3,5-6H,1,4,7H2,2H3;(H,6,7)
InChIKeyODFTYOWKFBPIAE-UHFFFAOYSA-N
XLogP1.83
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-3-ethyl-2H-imidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-ethenyl-3-ethyl-2H-imidazole;2,2,2-trifluoroacetic acid (CID 175359748) is 1-ethenyl-3-ethyl-2H-imidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-ethenyl-3-ethyl-2H-imidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-ethenyl-3-ethyl-2H-imidazole;2,2,2-trifluoroacetic acid is C=CN1C=CN(CC)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-ethenyl-3-ethyl-2H-imidazole;2,2,2-trifluoroacetic acid?
The InChIKey is ODFTYOWKFBPIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.C2HF3O2/c1-3-8-5-6-9(4-2)7-8;3-2(4,5)1(6)7/h3,5-6H,1,4,7H2,2H3;(H,6,7).
What are the key properties of 1-ethenyl-3-ethyl-2H-imidazole;2,2,2-trifluoroacetic acid?
1-ethenyl-3-ethyl-2H-imidazole;2,2,2-trifluoroacetic acid has a molecular weight of 238.21 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3-ethyl-2H-imidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175359748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).