3-(3-bromoprop-1-ynyl)-2-fluoropyridine

C8H5BrFN — CID 146626830

IUPAC3-(3-bromoprop-1-ynyl)-2-fluoropyridine
SMILESFc1ncccc1C#CCBr
InChIInChI=1S/C8H5BrFN/c9-5-1-3-7-4-2-6-11-8(7)10/h2,4,6H,5H2
InChIKeyXDFWJPPXVBELPX-UHFFFAOYSA-N
MW214.04 g/mol
LogP1.97
Rot. Bonds

About 3-(3-bromoprop-1-ynyl)-2-fluoropyridine

3-(3-bromoprop-1-ynyl)-2-fluoropyridine (PubChem CID 146626830) has the molecular formula C8H5BrFN and a molecular weight of 214.04 g/mol. Its IUPAC name is 3-(3-bromoprop-1-ynyl)-2-fluoropyridine.

Molecular Properties

Compound Name3-(3-bromoprop-1-ynyl)-2-fluoropyridine
PubChem CID146626830
Molecular FormulaC8H5BrFN
Molecular Weight214.04 g/mol
Exact Mass212.96
IUPAC Name3-(3-bromoprop-1-ynyl)-2-fluoropyridine
SMILESFc1ncccc1C#CCBr
InChIInChI=1S/C8H5BrFN/c9-5-1-3-7-4-2-6-11-8(7)10/h2,4,6H,5H2
InChIKeyXDFWJPPXVBELPX-UHFFFAOYSA-N
XLogP1.97
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.04
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromoprop-1-ynyl)-2-fluoropyridine?
The IUPAC name of 3-(3-bromoprop-1-ynyl)-2-fluoropyridine (CID 146626830) is 3-(3-bromoprop-1-ynyl)-2-fluoropyridine.
What is the SMILES notation for 3-(3-bromoprop-1-ynyl)-2-fluoropyridine?
The canonical SMILES for 3-(3-bromoprop-1-ynyl)-2-fluoropyridine is Fc1ncccc1C#CCBr.
What is the InChIKey of 3-(3-bromoprop-1-ynyl)-2-fluoropyridine?
The InChIKey is XDFWJPPXVBELPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFN/c9-5-1-3-7-4-2-6-11-8(7)10/h2,4,6H,5H2.
What are the key properties of 3-(3-bromoprop-1-ynyl)-2-fluoropyridine?
3-(3-bromoprop-1-ynyl)-2-fluoropyridine has a molecular weight of 214.04 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromoprop-1-ynyl)-2-fluoropyridine is sourced from PubChem (CID 146626830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).