3-bromo-1-(2,2-difluoroethoxy)spiro[3.5]nonane

C11H17BrF2O — CID 82009792

IUPAC3-bromo-1-(2,2-difluoroethoxy)spiro[3.5]nonane
SMILESFC(F)COC1CC(Br)C12CCCCC2
InChIInChI=1S/C11H17BrF2O/c12-8-6-9(15-7-10(13)14)11(8)4-2-1-3-5-11/h8-10H,1-7H2
InChIKeyAQNSRZYFQMXMND-UHFFFAOYSA-N
MW283.16 g/mol
LogP3.75
Rot. Bonds3

About 3-bromo-1-(2,2-difluoroethoxy)spiro[3.5]nonane

3-bromo-1-(2,2-difluoroethoxy)spiro[3.5]nonane (PubChem CID 82009792) has the molecular formula C11H17BrF2O and a molecular weight of 283.16 g/mol. Its IUPAC name is 3-bromo-1-(2,2-difluoroethoxy)spiro[3.5]nonane.

Molecular Properties

Compound Name3-bromo-1-(2,2-difluoroethoxy)spiro[3.5]nonane
PubChem CID82009792
Molecular FormulaC11H17BrF2O
Molecular Weight283.16 g/mol
Exact Mass282.04
IUPAC Name3-bromo-1-(2,2-difluoroethoxy)spiro[3.5]nonane
SMILESFC(F)COC1CC(Br)C12CCCCC2
InChIInChI=1S/C11H17BrF2O/c12-8-6-9(15-7-10(13)14)11(8)4-2-1-3-5-11/h8-10H,1-7H2
InChIKeyAQNSRZYFQMXMND-UHFFFAOYSA-N
XLogP3.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-1-(2,2-difluoroethoxy)spiro[3.5]nonane?
The IUPAC name of 3-bromo-1-(2,2-difluoroethoxy)spiro[3.5]nonane (CID 82009792) is 3-bromo-1-(2,2-difluoroethoxy)spiro[3.5]nonane.
What is the SMILES notation for 3-bromo-1-(2,2-difluoroethoxy)spiro[3.5]nonane?
The canonical SMILES for 3-bromo-1-(2,2-difluoroethoxy)spiro[3.5]nonane is FC(F)COC1CC(Br)C12CCCCC2.
What is the InChIKey of 3-bromo-1-(2,2-difluoroethoxy)spiro[3.5]nonane?
The InChIKey is AQNSRZYFQMXMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrF2O/c12-8-6-9(15-7-10(13)14)11(8)4-2-1-3-5-11/h8-10H,1-7H2.
What are the key properties of 3-bromo-1-(2,2-difluoroethoxy)spiro[3.5]nonane?
3-bromo-1-(2,2-difluoroethoxy)spiro[3.5]nonane has a molecular weight of 283.16 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,2-difluoroethoxy)spiro[3.5]nonane is sourced from PubChem (CID 82009792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).