2-(3-bromoprop-1-ynyl)-2-fluoro-1H-pyridine

C8H7BrFN — CID 146626828

IUPAC2-(3-bromoprop-1-ynyl)-2-fluoro-1H-pyridine
SMILESFC1(C#CCBr)C=CC=CN1
InChIInChI=1S/C8H7BrFN/c9-6-3-5-8(10)4-1-2-7-11-8/h1-2,4,7,11H,6H2
InChIKeyPXGOVPVDVULTAK-UHFFFAOYSA-N
MW216.05 g/mol
LogP1.72
Rot. Bonds

About 2-(3-bromoprop-1-ynyl)-2-fluoro-1H-pyridine

2-(3-bromoprop-1-ynyl)-2-fluoro-1H-pyridine (PubChem CID 146626828) has the molecular formula C8H7BrFN and a molecular weight of 216.05 g/mol. Its IUPAC name is 2-(3-bromoprop-1-ynyl)-2-fluoro-1H-pyridine.

Molecular Properties

Compound Name2-(3-bromoprop-1-ynyl)-2-fluoro-1H-pyridine
PubChem CID146626828
Molecular FormulaC8H7BrFN
Molecular Weight216.05 g/mol
Exact Mass214.97
IUPAC Name2-(3-bromoprop-1-ynyl)-2-fluoro-1H-pyridine
SMILESFC1(C#CCBr)C=CC=CN1
InChIInChI=1S/C8H7BrFN/c9-6-3-5-8(10)4-1-2-7-11-8/h1-2,4,7,11H,6H2
InChIKeyPXGOVPVDVULTAK-UHFFFAOYSA-N
XLogP1.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.05
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoprop-1-ynyl)-2-fluoro-1H-pyridine?
The IUPAC name of 2-(3-bromoprop-1-ynyl)-2-fluoro-1H-pyridine (CID 146626828) is 2-(3-bromoprop-1-ynyl)-2-fluoro-1H-pyridine.
What is the SMILES notation for 2-(3-bromoprop-1-ynyl)-2-fluoro-1H-pyridine?
The canonical SMILES for 2-(3-bromoprop-1-ynyl)-2-fluoro-1H-pyridine is FC1(C#CCBr)C=CC=CN1.
What is the InChIKey of 2-(3-bromoprop-1-ynyl)-2-fluoro-1H-pyridine?
The InChIKey is PXGOVPVDVULTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrFN/c9-6-3-5-8(10)4-1-2-7-11-8/h1-2,4,7,11H,6H2.
What are the key properties of 2-(3-bromoprop-1-ynyl)-2-fluoro-1H-pyridine?
2-(3-bromoprop-1-ynyl)-2-fluoro-1H-pyridine has a molecular weight of 216.05 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoprop-1-ynyl)-2-fluoro-1H-pyridine is sourced from PubChem (CID 146626828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).