1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]pyrazin-1-ium

C9H7F6N2+ — CID 139736152

IUPAC1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]pyrazin-1-ium
SMILESFC(F)(F)C(=CC[n+]1ccncc1)C(F)(F)F
InChIInChI=1S/C9H7F6N2/c10-8(11,12)7(9(13,14)15)1-4-17-5-2-16-3-6-17/h1-3,5-6H,4H2/q+1
InChIKeyHHIKCEXDUGAKTI-UHFFFAOYSA-N
MW257.16 g/mol
LogP2.42
Rot. Bonds2

About 1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]pyrazin-1-ium

1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]pyrazin-1-ium (PubChem CID 139736152) has the molecular formula C9H7F6N2+ and a molecular weight of 257.16 g/mol. Its IUPAC name is 1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]pyrazin-1-ium.

Molecular Properties

Compound Name1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]pyrazin-1-ium
PubChem CID139736152
Molecular FormulaC9H7F6N2+
Molecular Weight257.16 g/mol
Exact Mass257.05
IUPAC Name1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]pyrazin-1-ium
SMILESFC(F)(F)C(=CC[n+]1ccncc1)C(F)(F)F
InChIInChI=1S/C9H7F6N2/c10-8(11,12)7(9(13,14)15)1-4-17-5-2-16-3-6-17/h1-3,5-6H,4H2/q+1
InChIKeyHHIKCEXDUGAKTI-UHFFFAOYSA-N
XLogP2.42
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]pyrazin-1-ium?
The IUPAC name of 1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]pyrazin-1-ium (CID 139736152) is 1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]pyrazin-1-ium.
What is the SMILES notation for 1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]pyrazin-1-ium?
The canonical SMILES for 1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]pyrazin-1-ium is FC(F)(F)C(=CC[n+]1ccncc1)C(F)(F)F.
What is the InChIKey of 1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]pyrazin-1-ium?
The InChIKey is HHIKCEXDUGAKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F6N2/c10-8(11,12)7(9(13,14)15)1-4-17-5-2-16-3-6-17/h1-3,5-6H,4H2/q+1.
What are the key properties of 1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]pyrazin-1-ium?
1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]pyrazin-1-ium has a molecular weight of 257.16 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]pyrazin-1-ium is sourced from PubChem (CID 139736152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).