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

C11H16BrF3O — CID 66345506

IUPAC3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.5]nonane
SMILESFC(F)(F)COC1CC(Br)C12CCCCC2
InChIInChI=1S/C11H16BrF3O/c12-8-6-9(16-7-11(13,14)15)10(8)4-2-1-3-5-10/h8-9H,1-7H2
InChIKeyXTHALWUOLPICPW-UHFFFAOYSA-N
MW301.15 g/mol
LogP4.05
Rot. Bonds2

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

3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.5]nonane (PubChem CID 66345506) has the molecular formula C11H16BrF3O and a molecular weight of 301.15 g/mol. Its IUPAC name is 3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.5]nonane.

Molecular Properties

Compound Name3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.5]nonane
PubChem CID66345506
Molecular FormulaC11H16BrF3O
Molecular Weight301.15 g/mol
Exact Mass300.03
IUPAC Name3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.5]nonane
SMILESFC(F)(F)COC1CC(Br)C12CCCCC2
InChIInChI=1S/C11H16BrF3O/c12-8-6-9(16-7-11(13,14)15)10(8)4-2-1-3-5-10/h8-9H,1-7H2
InChIKeyXTHALWUOLPICPW-UHFFFAOYSA-N
XLogP4.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.15
LogP ≤ 54.05
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-(2,2,2-trifluoroethoxy)spiro[3.5]nonane?
The IUPAC name of 3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.5]nonane (CID 66345506) is 3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.5]nonane.
What is the SMILES notation for 3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.5]nonane?
The canonical SMILES for 3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.5]nonane is FC(F)(F)COC1CC(Br)C12CCCCC2.
What is the InChIKey of 3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.5]nonane?
The InChIKey is XTHALWUOLPICPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrF3O/c12-8-6-9(16-7-11(13,14)15)10(8)4-2-1-3-5-10/h8-9H,1-7H2.
What are the key properties of 3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.5]nonane?
3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.5]nonane has a molecular weight of 301.15 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.5]nonane is sourced from PubChem (CID 66345506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).