3-bromo-3-fluoro-4H-pyridine

C5H5BrFN — CID 66876809

IUPAC3-bromo-3-fluoro-4H-pyridine
SMILESFC1(Br)C=NC=CC1
InChIInChI=1S/C5H5BrFN/c6-5(7)2-1-3-8-4-5/h1,3-4H,2H2
InChIKeyGWCOBPSIEDYVHZ-UHFFFAOYSA-N
MW178.00 g/mol
LogP2.04
Rot. Bonds

About 3-bromo-3-fluoro-4H-pyridine

3-bromo-3-fluoro-4H-pyridine (PubChem CID 66876809) has the molecular formula C5H5BrFN and a molecular weight of 178.00 g/mol. Its IUPAC name is 3-bromo-3-fluoro-4H-pyridine.

Molecular Properties

Compound Name3-bromo-3-fluoro-4H-pyridine
PubChem CID66876809
Molecular FormulaC5H5BrFN
Molecular Weight178.00 g/mol
Exact Mass176.96
IUPAC Name3-bromo-3-fluoro-4H-pyridine
SMILESFC1(Br)C=NC=CC1
InChIInChI=1S/C5H5BrFN/c6-5(7)2-1-3-8-4-5/h1,3-4H,2H2
InChIKeyGWCOBPSIEDYVHZ-UHFFFAOYSA-N
XLogP2.04
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.00
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-3-fluoro-4H-pyridine?
The IUPAC name of 3-bromo-3-fluoro-4H-pyridine (CID 66876809) is 3-bromo-3-fluoro-4H-pyridine.
What is the SMILES notation for 3-bromo-3-fluoro-4H-pyridine?
The canonical SMILES for 3-bromo-3-fluoro-4H-pyridine is FC1(Br)C=NC=CC1.
What is the InChIKey of 3-bromo-3-fluoro-4H-pyridine?
The InChIKey is GWCOBPSIEDYVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrFN/c6-5(7)2-1-3-8-4-5/h1,3-4H,2H2.
What are the key properties of 3-bromo-3-fluoro-4H-pyridine?
3-bromo-3-fluoro-4H-pyridine has a molecular weight of 178.00 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-fluoro-4H-pyridine is sourced from PubChem (CID 66876809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).