5-(4-chlorobut-1-ynyl)-2-fluoropyridine

C9H7ClFN — CID 170467288

IUPAC5-(4-chlorobut-1-ynyl)-2-fluoropyridine
SMILESFc1ccc(C#CCCCl)cn1
InChIInChI=1S/C9H7ClFN/c10-6-2-1-3-8-4-5-9(11)12-7-8/h4-5,7H,2,6H2
InChIKeyNGHIIXBAWHDAKU-UHFFFAOYSA-N
MW183.61 g/mol
LogP2.20
Rot. Bonds1

About 5-(4-chlorobut-1-ynyl)-2-fluoropyridine

5-(4-chlorobut-1-ynyl)-2-fluoropyridine (PubChem CID 170467288) has the molecular formula C9H7ClFN and a molecular weight of 183.61 g/mol. Its IUPAC name is 5-(4-chlorobut-1-ynyl)-2-fluoropyridine.

Molecular Properties

Compound Name5-(4-chlorobut-1-ynyl)-2-fluoropyridine
PubChem CID170467288
Molecular FormulaC9H7ClFN
Molecular Weight183.61 g/mol
Exact Mass183.03
IUPAC Name5-(4-chlorobut-1-ynyl)-2-fluoropyridine
SMILESFc1ccc(C#CCCCl)cn1
InChIInChI=1S/C9H7ClFN/c10-6-2-1-3-8-4-5-9(11)12-7-8/h4-5,7H,2,6H2
InChIKeyNGHIIXBAWHDAKU-UHFFFAOYSA-N
XLogP2.20
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.61
LogP ≤ 52.20
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 5-(4-chlorobut-1-ynyl)-2-fluoropyridine?
The IUPAC name of 5-(4-chlorobut-1-ynyl)-2-fluoropyridine (CID 170467288) is 5-(4-chlorobut-1-ynyl)-2-fluoropyridine.
What is the SMILES notation for 5-(4-chlorobut-1-ynyl)-2-fluoropyridine?
The canonical SMILES for 5-(4-chlorobut-1-ynyl)-2-fluoropyridine is Fc1ccc(C#CCCCl)cn1.
What is the InChIKey of 5-(4-chlorobut-1-ynyl)-2-fluoropyridine?
The InChIKey is NGHIIXBAWHDAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN/c10-6-2-1-3-8-4-5-9(11)12-7-8/h4-5,7H,2,6H2.
What are the key properties of 5-(4-chlorobut-1-ynyl)-2-fluoropyridine?
5-(4-chlorobut-1-ynyl)-2-fluoropyridine has a molecular weight of 183.61 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobut-1-ynyl)-2-fluoropyridine is sourced from PubChem (CID 170467288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).