4-(4-bromobut-1-ynyl)-2-fluoro-5-methylpyridine

C10H9BrFN — CID 170467159

IUPAC4-(4-bromobut-1-ynyl)-2-fluoro-5-methylpyridine
SMILESCc1cnc(F)cc1C#CCCBr
InChIInChI=1S/C10H9BrFN/c1-8-7-13-10(12)6-9(8)4-2-3-5-11/h6-7H,3,5H2,1H3
InChIKeyCBFKAQTWFFCYAQ-UHFFFAOYSA-N
MW242.09 g/mol
LogP2.67
Rot. Bonds1

About 4-(4-bromobut-1-ynyl)-2-fluoro-5-methylpyridine

4-(4-bromobut-1-ynyl)-2-fluoro-5-methylpyridine (PubChem CID 170467159) has the molecular formula C10H9BrFN and a molecular weight of 242.09 g/mol. Its IUPAC name is 4-(4-bromobut-1-ynyl)-2-fluoro-5-methylpyridine.

Molecular Properties

Compound Name4-(4-bromobut-1-ynyl)-2-fluoro-5-methylpyridine
PubChem CID170467159
Molecular FormulaC10H9BrFN
Molecular Weight242.09 g/mol
Exact Mass240.99
IUPAC Name4-(4-bromobut-1-ynyl)-2-fluoro-5-methylpyridine
SMILESCc1cnc(F)cc1C#CCCBr
InChIInChI=1S/C10H9BrFN/c1-8-7-13-10(12)6-9(8)4-2-3-5-11/h6-7H,3,5H2,1H3
InChIKeyCBFKAQTWFFCYAQ-UHFFFAOYSA-N
XLogP2.67
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.09
LogP ≤ 52.67
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 4-(4-bromobut-1-ynyl)-2-fluoro-5-methylpyridine?
The IUPAC name of 4-(4-bromobut-1-ynyl)-2-fluoro-5-methylpyridine (CID 170467159) is 4-(4-bromobut-1-ynyl)-2-fluoro-5-methylpyridine.
What is the SMILES notation for 4-(4-bromobut-1-ynyl)-2-fluoro-5-methylpyridine?
The canonical SMILES for 4-(4-bromobut-1-ynyl)-2-fluoro-5-methylpyridine is Cc1cnc(F)cc1C#CCCBr.
What is the InChIKey of 4-(4-bromobut-1-ynyl)-2-fluoro-5-methylpyridine?
The InChIKey is CBFKAQTWFFCYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN/c1-8-7-13-10(12)6-9(8)4-2-3-5-11/h6-7H,3,5H2,1H3.
What are the key properties of 4-(4-bromobut-1-ynyl)-2-fluoro-5-methylpyridine?
4-(4-bromobut-1-ynyl)-2-fluoro-5-methylpyridine has a molecular weight of 242.09 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobut-1-ynyl)-2-fluoro-5-methylpyridine is sourced from PubChem (CID 170467159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).