3-bromo-1-(3,3,3-trifluoropropoxy)spiro[3.4]octane

C11H16BrF3O — CID 82956875

IUPAC3-bromo-1-(3,3,3-trifluoropropoxy)spiro[3.4]octane
SMILESFC(F)(F)CCOC1CC(Br)C12CCCC2
InChIInChI=1S/C11H16BrF3O/c12-8-7-9(10(8)3-1-2-4-10)16-6-5-11(13,14)15/h8-9H,1-7H2
InChIKeyBQXPMRCRVATCJF-UHFFFAOYSA-N
MW301.15 g/mol
LogP4.05
Rot. Bonds3

About 3-bromo-1-(3,3,3-trifluoropropoxy)spiro[3.4]octane

3-bromo-1-(3,3,3-trifluoropropoxy)spiro[3.4]octane (PubChem CID 82956875) has the molecular formula C11H16BrF3O and a molecular weight of 301.15 g/mol. Its IUPAC name is 3-bromo-1-(3,3,3-trifluoropropoxy)spiro[3.4]octane.

Molecular Properties

Compound Name3-bromo-1-(3,3,3-trifluoropropoxy)spiro[3.4]octane
PubChem CID82956875
Molecular FormulaC11H16BrF3O
Molecular Weight301.15 g/mol
Exact Mass300.03
IUPAC Name3-bromo-1-(3,3,3-trifluoropropoxy)spiro[3.4]octane
SMILESFC(F)(F)CCOC1CC(Br)C12CCCC2
InChIInChI=1S/C11H16BrF3O/c12-8-7-9(10(8)3-1-2-4-10)16-6-5-11(13,14)15/h8-9H,1-7H2
InChIKeyBQXPMRCRVATCJF-UHFFFAOYSA-N
XLogP4.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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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Related Compounds

3-bromo-1-(4,4,4-trifluorobutoxy)spiro[3.5]nonane
CID 82795387
3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.6]decane
CID 66345296
3-(4,4,4-trifluorobutoxy)spiro[3.5]nonan-1-amine
CID 82794539
3-bromo-1-(2-butoxyethoxy)spiro[3.4]octane
CID 66344695
N-ethyl-3-(3,3,3-trifluoropropoxy)spiro[3.6]decan-1-amine
CID 82956691
N-ethyl-3-(3,3,3-trifluoropropoxy)spiro[3.5]nonan-1-amine
CID 82958075
3-bromo-1-ethoxyspiro[3.4]octane
CID 66346132
3-bromo-1-(2-methylpropoxy)spiro[3.4]octane
CID 66346348
3-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)spiro[3.5]nonane
CID 102723537
3-(2,2,2-trifluoroethoxy)spiro[3.6]decan-1-amine
CID 66357564
4-[(3-bromospiro[3.5]nonan-1-yl)oxymethyl]oxane
CID 66343511
2-[(3-bromospiro[3.4]octan-1-yl)oxymethyl]oxolane
CID 66343412

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3,3,3-trifluoropropoxy)spiro[3.4]octane?
The IUPAC name of 3-bromo-1-(3,3,3-trifluoropropoxy)spiro[3.4]octane (CID 82956875) is 3-bromo-1-(3,3,3-trifluoropropoxy)spiro[3.4]octane.
What is the SMILES notation for 3-bromo-1-(3,3,3-trifluoropropoxy)spiro[3.4]octane?
The canonical SMILES for 3-bromo-1-(3,3,3-trifluoropropoxy)spiro[3.4]octane is FC(F)(F)CCOC1CC(Br)C12CCCC2.
What is the InChIKey of 3-bromo-1-(3,3,3-trifluoropropoxy)spiro[3.4]octane?
The InChIKey is BQXPMRCRVATCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrF3O/c12-8-7-9(10(8)3-1-2-4-10)16-6-5-11(13,14)15/h8-9H,1-7H2.
What are the key properties of 3-bromo-1-(3,3,3-trifluoropropoxy)spiro[3.4]octane?
3-bromo-1-(3,3,3-trifluoropropoxy)spiro[3.4]octane has a molecular weight of 301.15 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3,3,3-trifluoropropoxy)spiro[3.4]octane is sourced from PubChem (CID 82956875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).