1-ethenyl-3-prop-2-enyl-2H-imidazole;2,2,2-trifluoroacetic acid

C10H13F3N2O2 — CID 174748376

IUPAC1-ethenyl-3-prop-2-enyl-2H-imidazole;2,2,2-trifluoroacetic acid
SMILESC=CCN1C=CN(C=C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H12N2.C2HF3O2/c1-3-5-10-7-6-9(4-2)8-10;3-2(4,5)1(6)7/h3-4,6-7H,1-2,5,8H2;(H,6,7)
InChIKeyFUHRUYSBFUMYTN-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.00
Rot. Bonds3

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

1-ethenyl-3-prop-2-enyl-2H-imidazole;2,2,2-trifluoroacetic acid (PubChem CID 174748376) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 1-ethenyl-3-prop-2-enyl-2H-imidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-ethenyl-3-prop-2-enyl-2H-imidazole;2,2,2-trifluoroacetic acid
PubChem CID174748376
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name1-ethenyl-3-prop-2-enyl-2H-imidazole;2,2,2-trifluoroacetic acid
SMILESC=CCN1C=CN(C=C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H12N2.C2HF3O2/c1-3-5-10-7-6-9(4-2)8-10;3-2(4,5)1(6)7/h3-4,6-7H,1-2,5,8H2;(H,6,7)
InChIKeyFUHRUYSBFUMYTN-UHFFFAOYSA-N
XLogP2.00
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-3-prop-2-enyl-2H-imidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-ethenyl-3-prop-2-enyl-2H-imidazole;2,2,2-trifluoroacetic acid (CID 174748376) is 1-ethenyl-3-prop-2-enyl-2H-imidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-ethenyl-3-prop-2-enyl-2H-imidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-ethenyl-3-prop-2-enyl-2H-imidazole;2,2,2-trifluoroacetic acid is C=CCN1C=CN(C=C)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-ethenyl-3-prop-2-enyl-2H-imidazole;2,2,2-trifluoroacetic acid?
The InChIKey is FUHRUYSBFUMYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2.C2HF3O2/c1-3-5-10-7-6-9(4-2)8-10;3-2(4,5)1(6)7/h3-4,6-7H,1-2,5,8H2;(H,6,7).
What are the key properties of 1-ethenyl-3-prop-2-enyl-2H-imidazole;2,2,2-trifluoroacetic acid?
1-ethenyl-3-prop-2-enyl-2H-imidazole;2,2,2-trifluoroacetic acid has a molecular weight of 250.22 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3-prop-2-enyl-2H-imidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174748376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).