1-(2,6-difluorophenoxy)spiro[3.4]octan-3-one

C14H14F2O2 — CID 81267991

IUPAC1-(2,6-difluorophenoxy)spiro[3.4]octan-3-one
SMILESO=C1CC(Oc2c(F)cccc2F)C12CCCC2
InChIInChI=1S/C14H14F2O2/c15-9-4-3-5-10(16)13(9)18-12-8-11(17)14(12)6-1-2-7-14/h3-5,12H,1-2,6-8H2
InChIKeyRRZQCNZBJLDJBX-UHFFFAOYSA-N
MW252.26 g/mol
LogP3.25
Rot. Bonds2

About 1-(2,6-difluorophenoxy)spiro[3.4]octan-3-one

1-(2,6-difluorophenoxy)spiro[3.4]octan-3-one (PubChem CID 81267991) has the molecular formula C14H14F2O2 and a molecular weight of 252.26 g/mol. Its IUPAC name is 1-(2,6-difluorophenoxy)spiro[3.4]octan-3-one.

Molecular Properties

Compound Name1-(2,6-difluorophenoxy)spiro[3.4]octan-3-one
PubChem CID81267991
Molecular FormulaC14H14F2O2
Molecular Weight252.26 g/mol
Exact Mass252.10
IUPAC Name1-(2,6-difluorophenoxy)spiro[3.4]octan-3-one
SMILESO=C1CC(Oc2c(F)cccc2F)C12CCCC2
InChIInChI=1S/C14H14F2O2/c15-9-4-3-5-10(16)13(9)18-12-8-11(17)14(12)6-1-2-7-14/h3-5,12H,1-2,6-8H2
InChIKeyRRZQCNZBJLDJBX-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenoxy)spiro[3.4]octan-3-one?
The IUPAC name of 1-(2,6-difluorophenoxy)spiro[3.4]octan-3-one (CID 81267991) is 1-(2,6-difluorophenoxy)spiro[3.4]octan-3-one.
What is the SMILES notation for 1-(2,6-difluorophenoxy)spiro[3.4]octan-3-one?
The canonical SMILES for 1-(2,6-difluorophenoxy)spiro[3.4]octan-3-one is O=C1CC(Oc2c(F)cccc2F)C12CCCC2.
What is the InChIKey of 1-(2,6-difluorophenoxy)spiro[3.4]octan-3-one?
The InChIKey is RRZQCNZBJLDJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2O2/c15-9-4-3-5-10(16)13(9)18-12-8-11(17)14(12)6-1-2-7-14/h3-5,12H,1-2,6-8H2.
What are the key properties of 1-(2,6-difluorophenoxy)spiro[3.4]octan-3-one?
1-(2,6-difluorophenoxy)spiro[3.4]octan-3-one has a molecular weight of 252.26 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenoxy)spiro[3.4]octan-3-one is sourced from PubChem (CID 81267991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).