1-(4-bromo-3-fluorophenoxy)spiro[3.5]nonan-3-one

C15H16BrFO2 — CID 66368502

IUPAC1-(4-bromo-3-fluorophenoxy)spiro[3.5]nonan-3-one
SMILESO=C1CC(Oc2ccc(Br)c(F)c2)C12CCCCC2
InChIInChI=1S/C15H16BrFO2/c16-11-5-4-10(8-12(11)17)19-14-9-13(18)15(14)6-2-1-3-7-15/h4-5,8,14H,1-3,6-7,9H2
InChIKeyQDKJOBYIMXQFGL-UHFFFAOYSA-N
MW327.19 g/mol
LogP4.26
Rot. Bonds2

About 1-(4-bromo-3-fluorophenoxy)spiro[3.5]nonan-3-one

1-(4-bromo-3-fluorophenoxy)spiro[3.5]nonan-3-one (PubChem CID 66368502) has the molecular formula C15H16BrFO2 and a molecular weight of 327.19 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenoxy)spiro[3.5]nonan-3-one.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenoxy)spiro[3.5]nonan-3-one
PubChem CID66368502
Molecular FormulaC15H16BrFO2
Molecular Weight327.19 g/mol
Exact Mass326.03
IUPAC Name1-(4-bromo-3-fluorophenoxy)spiro[3.5]nonan-3-one
SMILESO=C1CC(Oc2ccc(Br)c(F)c2)C12CCCCC2
InChIInChI=1S/C15H16BrFO2/c16-11-5-4-10(8-12(11)17)19-14-9-13(18)15(14)6-2-1-3-7-15/h4-5,8,14H,1-3,6-7,9H2
InChIKeyQDKJOBYIMXQFGL-UHFFFAOYSA-N
XLogP4.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenoxy)spiro[3.5]nonan-3-one?
The IUPAC name of 1-(4-bromo-3-fluorophenoxy)spiro[3.5]nonan-3-one (CID 66368502) is 1-(4-bromo-3-fluorophenoxy)spiro[3.5]nonan-3-one.
What is the SMILES notation for 1-(4-bromo-3-fluorophenoxy)spiro[3.5]nonan-3-one?
The canonical SMILES for 1-(4-bromo-3-fluorophenoxy)spiro[3.5]nonan-3-one is O=C1CC(Oc2ccc(Br)c(F)c2)C12CCCCC2.
What is the InChIKey of 1-(4-bromo-3-fluorophenoxy)spiro[3.5]nonan-3-one?
The InChIKey is QDKJOBYIMXQFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFO2/c16-11-5-4-10(8-12(11)17)19-14-9-13(18)15(14)6-2-1-3-7-15/h4-5,8,14H,1-3,6-7,9H2.
What are the key properties of 1-(4-bromo-3-fluorophenoxy)spiro[3.5]nonan-3-one?
1-(4-bromo-3-fluorophenoxy)spiro[3.5]nonan-3-one has a molecular weight of 327.19 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenoxy)spiro[3.5]nonan-3-one is sourced from PubChem (CID 66368502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).