2-ethynyl-3-fluoro-2,3-dihydropyridine

C7H6FN — CID 87765583

IUPAC2-ethynyl-3-fluoro-2,3-dihydropyridine
SMILESC#CC1N=CC=CC1F
InChIInChI=1S/C7H6FN/c1-2-7-6(8)4-3-5-9-7/h1,3-7H
InChIKeyLKSOIIIOOBYOAP-UHFFFAOYSA-N
MW123.13 g/mol
LogP0.97
Rot. Bonds

About 2-ethynyl-3-fluoro-2,3-dihydropyridine

2-ethynyl-3-fluoro-2,3-dihydropyridine (PubChem CID 87765583) has the molecular formula C7H6FN and a molecular weight of 123.13 g/mol. Its IUPAC name is 2-ethynyl-3-fluoro-2,3-dihydropyridine.

Molecular Properties

Compound Name2-ethynyl-3-fluoro-2,3-dihydropyridine
PubChem CID87765583
Molecular FormulaC7H6FN
Molecular Weight123.13 g/mol
Exact Mass123.05
IUPAC Name2-ethynyl-3-fluoro-2,3-dihydropyridine
SMILESC#CC1N=CC=CC1F
InChIInChI=1S/C7H6FN/c1-2-7-6(8)4-3-5-9-7/h1,3-7H
InChIKeyLKSOIIIOOBYOAP-UHFFFAOYSA-N
XLogP0.97
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.13
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-3-fluoro-2,3-dihydropyridine?
The IUPAC name of 2-ethynyl-3-fluoro-2,3-dihydropyridine (CID 87765583) is 2-ethynyl-3-fluoro-2,3-dihydropyridine.
What is the SMILES notation for 2-ethynyl-3-fluoro-2,3-dihydropyridine?
The canonical SMILES for 2-ethynyl-3-fluoro-2,3-dihydropyridine is C#CC1N=CC=CC1F.
What is the InChIKey of 2-ethynyl-3-fluoro-2,3-dihydropyridine?
The InChIKey is LKSOIIIOOBYOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FN/c1-2-7-6(8)4-3-5-9-7/h1,3-7H.
What are the key properties of 2-ethynyl-3-fluoro-2,3-dihydropyridine?
2-ethynyl-3-fluoro-2,3-dihydropyridine has a molecular weight of 123.13 g/mol, XLogP of 0.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-3-fluoro-2,3-dihydropyridine is sourced from PubChem (CID 87765583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).