3-bromo-1-(4,4,4-trifluorobutoxy)spiro[3.5]nonane

C13H20BrF3O — CID 82795387

IUPAC3-bromo-1-(4,4,4-trifluorobutoxy)spiro[3.5]nonane
SMILESFC(F)(F)CCCOC1CC(Br)C12CCCCC2
InChIInChI=1S/C13H20BrF3O/c14-10-9-11(12(10)5-2-1-3-6-12)18-8-4-7-13(15,16)17/h10-11H,1-9H2
InChIKeyCZQMYCWNSIWNBC-UHFFFAOYSA-N
MW329.20 g/mol
LogP4.83
Rot. Bonds4

About 3-bromo-1-(4,4,4-trifluorobutoxy)spiro[3.5]nonane

3-bromo-1-(4,4,4-trifluorobutoxy)spiro[3.5]nonane (PubChem CID 82795387) has the molecular formula C13H20BrF3O and a molecular weight of 329.20 g/mol. Its IUPAC name is 3-bromo-1-(4,4,4-trifluorobutoxy)spiro[3.5]nonane.

Molecular Properties

Compound Name3-bromo-1-(4,4,4-trifluorobutoxy)spiro[3.5]nonane
PubChem CID82795387
Molecular FormulaC13H20BrF3O
Molecular Weight329.20 g/mol
Exact Mass328.06
IUPAC Name3-bromo-1-(4,4,4-trifluorobutoxy)spiro[3.5]nonane
SMILESFC(F)(F)CCCOC1CC(Br)C12CCCCC2
InChIInChI=1S/C13H20BrF3O/c14-10-9-11(12(10)5-2-1-3-6-12)18-8-4-7-13(15,16)17/h10-11H,1-9H2
InChIKeyCZQMYCWNSIWNBC-UHFFFAOYSA-N
XLogP4.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4,4,4-trifluorobutoxy)spiro[3.5]nonan-1-amine
CID 82794539
3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.6]decane
CID 66345296
3-bromo-1-(2-butoxyethoxy)spiro[3.4]octane
CID 66344695
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
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
1-bromo-3-(4,4,4-trifluorobutoxy)cyclobutane
CID 82795388
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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4,4,4-trifluorobutoxy)spiro[3.5]nonane?
The IUPAC name of 3-bromo-1-(4,4,4-trifluorobutoxy)spiro[3.5]nonane (CID 82795387) is 3-bromo-1-(4,4,4-trifluorobutoxy)spiro[3.5]nonane.
What is the SMILES notation for 3-bromo-1-(4,4,4-trifluorobutoxy)spiro[3.5]nonane?
The canonical SMILES for 3-bromo-1-(4,4,4-trifluorobutoxy)spiro[3.5]nonane is FC(F)(F)CCCOC1CC(Br)C12CCCCC2.
What is the InChIKey of 3-bromo-1-(4,4,4-trifluorobutoxy)spiro[3.5]nonane?
The InChIKey is CZQMYCWNSIWNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrF3O/c14-10-9-11(12(10)5-2-1-3-6-12)18-8-4-7-13(15,16)17/h10-11H,1-9H2.
What are the key properties of 3-bromo-1-(4,4,4-trifluorobutoxy)spiro[3.5]nonane?
3-bromo-1-(4,4,4-trifluorobutoxy)spiro[3.5]nonane has a molecular weight of 329.20 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4,4,4-trifluorobutoxy)spiro[3.5]nonane is sourced from PubChem (CID 82795387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).