1-(2,3,3-trifluoroprop-2-enyl)pyrazin-1-ium

C7H6F3N2+ — CID 139735955

IUPAC1-(2,3,3-trifluoroprop-2-enyl)pyrazin-1-ium
SMILESFC(F)=C(F)C[n+]1ccncc1
InChIInChI=1S/C7H6F3N2/c8-6(7(9)10)5-12-3-1-11-2-4-12/h1-4H,5H2/q+1
InChIKeyWXWILSIZFDHCFV-UHFFFAOYSA-N
MW175.13 g/mol
LogP1.45
Rot. Bonds2

About 1-(2,3,3-trifluoroprop-2-enyl)pyrazin-1-ium

1-(2,3,3-trifluoroprop-2-enyl)pyrazin-1-ium (PubChem CID 139735955) has the molecular formula C7H6F3N2+ and a molecular weight of 175.13 g/mol. Its IUPAC name is 1-(2,3,3-trifluoroprop-2-enyl)pyrazin-1-ium.

Molecular Properties

Compound Name1-(2,3,3-trifluoroprop-2-enyl)pyrazin-1-ium
PubChem CID139735955
Molecular FormulaC7H6F3N2+
Molecular Weight175.13 g/mol
Exact Mass175.05
IUPAC Name1-(2,3,3-trifluoroprop-2-enyl)pyrazin-1-ium
SMILESFC(F)=C(F)C[n+]1ccncc1
InChIInChI=1S/C7H6F3N2/c8-6(7(9)10)5-12-3-1-11-2-4-12/h1-4H,5H2/q+1
InChIKeyWXWILSIZFDHCFV-UHFFFAOYSA-N
XLogP1.45
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.13
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3-trifluoroprop-2-enyl)pyrazin-1-ium?
The IUPAC name of 1-(2,3,3-trifluoroprop-2-enyl)pyrazin-1-ium (CID 139735955) is 1-(2,3,3-trifluoroprop-2-enyl)pyrazin-1-ium.
What is the SMILES notation for 1-(2,3,3-trifluoroprop-2-enyl)pyrazin-1-ium?
The canonical SMILES for 1-(2,3,3-trifluoroprop-2-enyl)pyrazin-1-ium is FC(F)=C(F)C[n+]1ccncc1.
What is the InChIKey of 1-(2,3,3-trifluoroprop-2-enyl)pyrazin-1-ium?
The InChIKey is WXWILSIZFDHCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N2/c8-6(7(9)10)5-12-3-1-11-2-4-12/h1-4H,5H2/q+1.
What are the key properties of 1-(2,3,3-trifluoroprop-2-enyl)pyrazin-1-ium?
1-(2,3,3-trifluoroprop-2-enyl)pyrazin-1-ium has a molecular weight of 175.13 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3-trifluoroprop-2-enyl)pyrazin-1-ium is sourced from PubChem (CID 139735955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).