1-[(4-bromo-2-fluorophenyl)methyl]pyridin-1-ium

C12H10BrFN+ — CID 15911334

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]pyridin-1-ium
SMILESFc1cc(Br)ccc1C[n+]1ccccc1
InChIInChI=1S/C12H10BrFN/c13-11-5-4-10(12(14)8-11)9-15-6-2-1-3-7-15/h1-8H,9H2/q+1
InChIKeyZQZLIBRLCVHWER-UHFFFAOYSA-N
MW267.12 g/mol
LogP2.92
Rot. Bonds2

About 1-[(4-bromo-2-fluorophenyl)methyl]pyridin-1-ium

1-[(4-bromo-2-fluorophenyl)methyl]pyridin-1-ium (PubChem CID 15911334) has the molecular formula C12H10BrFN+ and a molecular weight of 267.12 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]pyridin-1-ium.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]pyridin-1-ium
PubChem CID15911334
Molecular FormulaC12H10BrFN+
Molecular Weight267.12 g/mol
Exact Mass266.00
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]pyridin-1-ium
SMILESFc1cc(Br)ccc1C[n+]1ccccc1
InChIInChI=1S/C12H10BrFN/c13-11-5-4-10(12(14)8-11)9-15-6-2-1-3-7-15/h1-8H,9H2/q+1
InChIKeyZQZLIBRLCVHWER-UHFFFAOYSA-N
XLogP2.92
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-[(4-bromo-2-fluorophenyl)methyl]pyridin-1-ium?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]pyridin-1-ium (CID 15911334) is 1-[(4-bromo-2-fluorophenyl)methyl]pyridin-1-ium.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]pyridin-1-ium?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]pyridin-1-ium is Fc1cc(Br)ccc1C[n+]1ccccc1.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]pyridin-1-ium?
The InChIKey is ZQZLIBRLCVHWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN/c13-11-5-4-10(12(14)8-11)9-15-6-2-1-3-7-15/h1-8H,9H2/q+1.
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]pyridin-1-ium?
1-[(4-bromo-2-fluorophenyl)methyl]pyridin-1-ium has a molecular weight of 267.12 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]pyridin-1-ium is sourced from PubChem (CID 15911334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).