1-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-3-one

C16H18BrFO2 — CID 114677185

IUPAC1-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-3-one
SMILESO=C1CC(Oc2cc(Br)ccc2F)C12CCCCCC2
InChIInChI=1S/C16H18BrFO2/c17-11-5-6-12(18)13(9-11)20-15-10-14(19)16(15)7-3-1-2-4-8-16/h5-6,9,15H,1-4,7-8,10H2
InChIKeyIEINETBIAZIFAB-UHFFFAOYSA-N
MW341.22 g/mol
LogP4.65
Rot. Bonds2

About 1-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-3-one

1-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-3-one (PubChem CID 114677185) has the molecular formula C16H18BrFO2 and a molecular weight of 341.22 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-3-one.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-3-one
PubChem CID114677185
Molecular FormulaC16H18BrFO2
Molecular Weight341.22 g/mol
Exact Mass340.05
IUPAC Name1-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-3-one
SMILESO=C1CC(Oc2cc(Br)ccc2F)C12CCCCCC2
InChIInChI=1S/C16H18BrFO2/c17-11-5-6-12(18)13(9-11)20-15-10-14(19)16(15)7-3-1-2-4-8-16/h5-6,9,15H,1-4,7-8,10H2
InChIKeyIEINETBIAZIFAB-UHFFFAOYSA-N
XLogP4.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-3-one?
The IUPAC name of 1-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-3-one (CID 114677185) is 1-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-3-one.
What is the SMILES notation for 1-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-3-one?
The canonical SMILES for 1-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-3-one is O=C1CC(Oc2cc(Br)ccc2F)C12CCCCCC2.
What is the InChIKey of 1-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-3-one?
The InChIKey is IEINETBIAZIFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFO2/c17-11-5-6-12(18)13(9-11)20-15-10-14(19)16(15)7-3-1-2-4-8-16/h5-6,9,15H,1-4,7-8,10H2.
What are the key properties of 1-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-3-one?
1-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-3-one has a molecular weight of 341.22 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-3-one is sourced from PubChem (CID 114677185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).