1-[5-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone

C13H13F2NO2 — CID 166863577

IUPAC1-[5-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)C1C2CC(F)C(O2)C1c1ccnc(F)c1
InChIInChI=1S/C13H13F2NO2/c1-6(17)11-9-5-8(14)13(18-9)12(11)7-2-3-16-10(15)4-7/h2-4,8-9,11-13H,5H2,1H3
InChIKeyFJZXGCUAALJFCS-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.02
Rot. Bonds2

About 1-[5-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone

1-[5-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 166863577) has the molecular formula C13H13F2NO2 and a molecular weight of 253.25 g/mol. Its IUPAC name is 1-[5-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID166863577
Molecular FormulaC13H13F2NO2
Molecular Weight253.25 g/mol
Exact Mass253.09
IUPAC Name1-[5-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)C1C2CC(F)C(O2)C1c1ccnc(F)c1
InChIInChI=1S/C13H13F2NO2/c1-6(17)11-9-5-8(14)13(18-9)12(11)7-2-3-16-10(15)4-7/h2-4,8-9,11-13H,5H2,1H3
InChIKeyFJZXGCUAALJFCS-UHFFFAOYSA-N
XLogP2.02
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 1-[5-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone (CID 166863577) is 1-[5-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 1-[5-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 1-[5-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone is CC(=O)C1C2CC(F)C(O2)C1c1ccnc(F)c1.
What is the InChIKey of 1-[5-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is FJZXGCUAALJFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO2/c1-6(17)11-9-5-8(14)13(18-9)12(11)7-2-3-16-10(15)4-7/h2-4,8-9,11-13H,5H2,1H3.
What are the key properties of 1-[5-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone?
1-[5-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 253.25 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 166863577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).