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

C12H18BrF3O — CID 66345296

IUPAC3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.6]decane
SMILESFC(F)(F)COC1CC(Br)C12CCCCCC2
InChIInChI=1S/C12H18BrF3O/c13-9-7-10(17-8-12(14,15)16)11(9)5-3-1-2-4-6-11/h9-10H,1-8H2
InChIKeyKQTPNAVIAUVHOW-UHFFFAOYSA-N
MW315.17 g/mol
LogP4.44
Rot. Bonds2

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

3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.6]decane (PubChem CID 66345296) has the molecular formula C12H18BrF3O and a molecular weight of 315.17 g/mol. Its IUPAC name is 3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.6]decane.

Molecular Properties

Compound Name3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.6]decane
PubChem CID66345296
Molecular FormulaC12H18BrF3O
Molecular Weight315.17 g/mol
Exact Mass314.05
IUPAC Name3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.6]decane
SMILESFC(F)(F)COC1CC(Br)C12CCCCCC2
InChIInChI=1S/C12H18BrF3O/c13-9-7-10(17-8-12(14,15)16)11(9)5-3-1-2-4-6-11/h9-10H,1-8H2
InChIKeyKQTPNAVIAUVHOW-UHFFFAOYSA-N
XLogP4.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 54.44
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

3-bromo-1-(3,3,3-trifluoropropoxy)spiro[3.4]octane
CID 82956875
3-bromo-1-(4,4,4-trifluorobutoxy)spiro[3.5]nonane
CID 82795387
3-(2,2,2-trifluoroethoxy)spiro[3.6]decan-1-amine
CID 66357564
N-methyl-3-(2,2,2-trifluoroethoxy)spiro[3.6]decan-1-amine
CID 66357764
3-bromo-1-ethoxyspiro[3.4]octane
CID 66346132
3-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)spiro[3.5]nonane
CID 102723537
3-bromo-1-(2-methylpropoxy)spiro[3.4]octane
CID 66346348
4-[(3-bromospiro[3.5]nonan-1-yl)oxymethyl]oxane
CID 66343511
3-bromo-1-(2-methylbutan-2-yloxy)spiro[3.5]nonane
CID 66346170
1-(2,2,2-trifluoroethoxy)spiro[3.5]nonan-3-one
CID 66366798
3-bromo-1-[(2-fluorophenyl)methoxy]spiro[3.6]decane
CID 66345184
3-bromo-1-[(4-chlorophenyl)methoxy]spiro[3.6]decane
CID 66343727

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.6]decane?
The IUPAC name of 3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.6]decane (CID 66345296) is 3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.6]decane.
What is the SMILES notation for 3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.6]decane?
The canonical SMILES for 3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.6]decane is FC(F)(F)COC1CC(Br)C12CCCCCC2.
What is the InChIKey of 3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.6]decane?
The InChIKey is KQTPNAVIAUVHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrF3O/c13-9-7-10(17-8-12(14,15)16)11(9)5-3-1-2-4-6-11/h9-10H,1-8H2.
What are the key properties of 3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.6]decane?
3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.6]decane has a molecular weight of 315.17 g/mol, XLogP of 4.44, 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[3.6]decane is sourced from PubChem (CID 66345296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).