1-[bromo(fluoro)methyl]pyridin-1-ium

C6H6BrFN+ — CID 66727235

IUPAC1-[bromo(fluoro)methyl]pyridin-1-ium
SMILESFC(Br)[n+]1ccccc1
InChIInChI=1S/C6H6BrFN/c7-6(8)9-4-2-1-3-5-9/h1-6H/q+1
InChIKeyQEQLXKDOUARNDY-UHFFFAOYSA-N
MW191.02 g/mol
LogP1.79
Rot. Bonds1

About 1-[bromo(fluoro)methyl]pyridin-1-ium

1-[bromo(fluoro)methyl]pyridin-1-ium (PubChem CID 66727235) has the molecular formula C6H6BrFN+ and a molecular weight of 191.02 g/mol. Its IUPAC name is 1-[bromo(fluoro)methyl]pyridin-1-ium.

Molecular Properties

Compound Name1-[bromo(fluoro)methyl]pyridin-1-ium
PubChem CID66727235
Molecular FormulaC6H6BrFN+
Molecular Weight191.02 g/mol
Exact Mass189.97
IUPAC Name1-[bromo(fluoro)methyl]pyridin-1-ium
SMILESFC(Br)[n+]1ccccc1
InChIInChI=1S/C6H6BrFN/c7-6(8)9-4-2-1-3-5-9/h1-6H/q+1
InChIKeyQEQLXKDOUARNDY-UHFFFAOYSA-N
XLogP1.79
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.02
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[bromo(fluoro)methyl]pyridin-1-ium?
The IUPAC name of 1-[bromo(fluoro)methyl]pyridin-1-ium (CID 66727235) is 1-[bromo(fluoro)methyl]pyridin-1-ium.
What is the SMILES notation for 1-[bromo(fluoro)methyl]pyridin-1-ium?
The canonical SMILES for 1-[bromo(fluoro)methyl]pyridin-1-ium is FC(Br)[n+]1ccccc1.
What is the InChIKey of 1-[bromo(fluoro)methyl]pyridin-1-ium?
The InChIKey is QEQLXKDOUARNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrFN/c7-6(8)9-4-2-1-3-5-9/h1-6H/q+1.
What are the key properties of 1-[bromo(fluoro)methyl]pyridin-1-ium?
1-[bromo(fluoro)methyl]pyridin-1-ium has a molecular weight of 191.02 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo(fluoro)methyl]pyridin-1-ium is sourced from PubChem (CID 66727235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).