3-bromo-7-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-one

C14H14BrFO3 — CID 67435223

IUPAC3-bromo-7-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-one
SMILESO=C1CCC2(CC1c1ccc(F)cc1)OCC(Br)O2
InChIInChI=1S/C14H14BrFO3/c15-13-8-18-14(19-13)6-5-12(17)11(7-14)9-1-3-10(16)4-2-9/h1-4,11,13H,5-8H2
InChIKeyOIQGWGBHJGSPIW-UHFFFAOYSA-N
MW329.17 g/mol
LogP3.13
Rot. Bonds1

About 3-bromo-7-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-one

3-bromo-7-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-one (PubChem CID 67435223) has the molecular formula C14H14BrFO3 and a molecular weight of 329.17 g/mol. Its IUPAC name is 3-bromo-7-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name3-bromo-7-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-one
PubChem CID67435223
Molecular FormulaC14H14BrFO3
Molecular Weight329.17 g/mol
Exact Mass328.01
IUPAC Name3-bromo-7-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-one
SMILESO=C1CCC2(CC1c1ccc(F)cc1)OCC(Br)O2
InChIInChI=1S/C14H14BrFO3/c15-13-8-18-14(19-13)6-5-12(17)11(7-14)9-1-3-10(16)4-2-9/h1-4,11,13H,5-8H2
InChIKeyOIQGWGBHJGSPIW-UHFFFAOYSA-N
XLogP3.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-one?
The IUPAC name of 3-bromo-7-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-one (CID 67435223) is 3-bromo-7-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-one.
What is the SMILES notation for 3-bromo-7-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-one?
The canonical SMILES for 3-bromo-7-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-one is O=C1CCC2(CC1c1ccc(F)cc1)OCC(Br)O2.
What is the InChIKey of 3-bromo-7-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-one?
The InChIKey is OIQGWGBHJGSPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFO3/c15-13-8-18-14(19-13)6-5-12(17)11(7-14)9-1-3-10(16)4-2-9/h1-4,11,13H,5-8H2.
What are the key properties of 3-bromo-7-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-one?
3-bromo-7-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-one has a molecular weight of 329.17 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-one is sourced from PubChem (CID 67435223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).