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

C12H18BrF3O — CID 82956683

IUPAC3-bromo-1-(3,3,3-trifluoropropoxy)spiro[3.5]nonane
SMILESFC(F)(F)CCOC1CC(Br)C12CCCCC2
InChIInChI=1S/C12H18BrF3O/c13-9-8-10(17-7-6-12(14,15)16)11(9)4-2-1-3-5-11/h9-10H,1-8H2
InChIKeyQGDUHHYDVQORMH-UHFFFAOYSA-N
MW315.17 g/mol
LogP4.44
Rot. Bonds3

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

3-bromo-1-(3,3,3-trifluoropropoxy)spiro[3.5]nonane (PubChem CID 82956683) has the molecular formula C12H18BrF3O and a molecular weight of 315.17 g/mol. Its IUPAC name is 3-bromo-1-(3,3,3-trifluoropropoxy)spiro[3.5]nonane.

Molecular Properties

Compound Name3-bromo-1-(3,3,3-trifluoropropoxy)spiro[3.5]nonane
PubChem CID82956683
Molecular FormulaC12H18BrF3O
Molecular Weight315.17 g/mol
Exact Mass314.05
IUPAC Name3-bromo-1-(3,3,3-trifluoropropoxy)spiro[3.5]nonane
SMILESFC(F)(F)CCOC1CC(Br)C12CCCCC2
InChIInChI=1S/C12H18BrF3O/c13-9-8-10(17-7-6-12(14,15)16)11(9)4-2-1-3-5-11/h9-10H,1-8H2
InChIKeyQGDUHHYDVQORMH-UHFFFAOYSA-N
XLogP4.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3,3,3-trifluoropropoxy)spiro[3.5]nonane?
The IUPAC name of 3-bromo-1-(3,3,3-trifluoropropoxy)spiro[3.5]nonane (CID 82956683) is 3-bromo-1-(3,3,3-trifluoropropoxy)spiro[3.5]nonane.
What is the SMILES notation for 3-bromo-1-(3,3,3-trifluoropropoxy)spiro[3.5]nonane?
The canonical SMILES for 3-bromo-1-(3,3,3-trifluoropropoxy)spiro[3.5]nonane is FC(F)(F)CCOC1CC(Br)C12CCCCC2.
What is the InChIKey of 3-bromo-1-(3,3,3-trifluoropropoxy)spiro[3.5]nonane?
The InChIKey is QGDUHHYDVQORMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrF3O/c13-9-8-10(17-7-6-12(14,15)16)11(9)4-2-1-3-5-11/h9-10H,1-8H2.
What are the key properties of 3-bromo-1-(3,3,3-trifluoropropoxy)spiro[3.5]nonane?
3-bromo-1-(3,3,3-trifluoropropoxy)spiro[3.5]nonane has a molecular weight of 315.17 g/mol, XLogP of 4.44, 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[3.5]nonane is sourced from PubChem (CID 82956683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).