3-bromo-1-(2,2-difluoroethoxy)spiro[3.6]decane

C12H19BrF2O — CID 82009207

IUPAC3-bromo-1-(2,2-difluoroethoxy)spiro[3.6]decane
SMILESFC(F)COC1CC(Br)C12CCCCCC2
InChIInChI=1S/C12H19BrF2O/c13-9-7-10(16-8-11(14)15)12(9)5-3-1-2-4-6-12/h9-11H,1-8H2
InChIKeyRONXMIBTUKFUAF-UHFFFAOYSA-N
MW297.18 g/mol
LogP4.14
Rot. Bonds3

About 3-bromo-1-(2,2-difluoroethoxy)spiro[3.6]decane

3-bromo-1-(2,2-difluoroethoxy)spiro[3.6]decane (PubChem CID 82009207) has the molecular formula C12H19BrF2O and a molecular weight of 297.18 g/mol. Its IUPAC name is 3-bromo-1-(2,2-difluoroethoxy)spiro[3.6]decane.

Molecular Properties

Compound Name3-bromo-1-(2,2-difluoroethoxy)spiro[3.6]decane
PubChem CID82009207
Molecular FormulaC12H19BrF2O
Molecular Weight297.18 g/mol
Exact Mass296.06
IUPAC Name3-bromo-1-(2,2-difluoroethoxy)spiro[3.6]decane
SMILESFC(F)COC1CC(Br)C12CCCCCC2
InChIInChI=1S/C12H19BrF2O/c13-9-7-10(16-8-11(14)15)12(9)5-3-1-2-4-6-12/h9-11H,1-8H2
InChIKeyRONXMIBTUKFUAF-UHFFFAOYSA-N
XLogP4.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-Bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptane
CID 61733110
1-Bromo-2-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane
CID 61733314
1-(Bromomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane
CID 62107273
1-Bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane
CID 64509872
1-(Bromomethyl)-1-(2,2,2-trifluoroethoxymethyl)cycloheptane
CID 65010008
1-(Bromomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclobutane
CID 66049312
1-(Bromomethyl)-1-[(1,1,1-trifluoropropan-2-yl)oxy]cycloheptane
CID 66275724
1-(Bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptane
CID 66275877
3-Bromo-1-(2,2,2-trifluoroethoxy)spiro[3.4]octane
CID 66344874
3-Bromo-1-(2,2,2-trifluoroethoxy)spiro[3.6]decane
CID 66345296
2-Bromo-1,1-diethyl-4-(2,2,2-trifluoroethoxy)cyclobutane
CID 66345297
3-Bromo-1-(2,2,2-trifluoroethoxy)spiro[3.5]nonane
CID 66345506

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,2-difluoroethoxy)spiro[3.6]decane?
The IUPAC name of 3-bromo-1-(2,2-difluoroethoxy)spiro[3.6]decane (CID 82009207) is 3-bromo-1-(2,2-difluoroethoxy)spiro[3.6]decane.
What is the SMILES notation for 3-bromo-1-(2,2-difluoroethoxy)spiro[3.6]decane?
The canonical SMILES for 3-bromo-1-(2,2-difluoroethoxy)spiro[3.6]decane is FC(F)COC1CC(Br)C12CCCCCC2.
What is the InChIKey of 3-bromo-1-(2,2-difluoroethoxy)spiro[3.6]decane?
The InChIKey is RONXMIBTUKFUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrF2O/c13-9-7-10(16-8-11(14)15)12(9)5-3-1-2-4-6-12/h9-11H,1-8H2.
What are the key properties of 3-bromo-1-(2,2-difluoroethoxy)spiro[3.6]decane?
3-bromo-1-(2,2-difluoroethoxy)spiro[3.6]decane has a molecular weight of 297.18 g/mol, XLogP of 4.14, 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[3.6]decane is sourced from PubChem (CID 82009207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).