3-(2-bromo-3,3,3-trifluoropropyl)-8-oxa-3-azabicyclo[3.2.1]octane

C9H13BrF3NO — CID 66369971

IUPAC3-(2-bromo-3,3,3-trifluoropropyl)-8-oxa-3-azabicyclo[3.2.1]octane
SMILESFC(F)(F)C(Br)CN1CC2CCC(C1)O2
InChIInChI=1S/C9H13BrF3NO/c10-8(9(11,12)13)5-14-3-6-1-2-7(4-14)15-6/h6-8H,1-5H2
InChIKeyPTKFNJJDTUHQSJ-UHFFFAOYSA-N
MW288.11 g/mol
LogP2.18
Rot. Bonds2

About 3-(2-bromo-3,3,3-trifluoropropyl)-8-oxa-3-azabicyclo[3.2.1]octane

3-(2-bromo-3,3,3-trifluoropropyl)-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 66369971) has the molecular formula C9H13BrF3NO and a molecular weight of 288.11 g/mol. Its IUPAC name is 3-(2-bromo-3,3,3-trifluoropropyl)-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(2-bromo-3,3,3-trifluoropropyl)-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID66369971
Molecular FormulaC9H13BrF3NO
Molecular Weight288.11 g/mol
Exact Mass287.01
IUPAC Name3-(2-bromo-3,3,3-trifluoropropyl)-8-oxa-3-azabicyclo[3.2.1]octane
SMILESFC(F)(F)C(Br)CN1CC2CCC(C1)O2
InChIInChI=1S/C9H13BrF3NO/c10-8(9(11,12)13)5-14-3-6-1-2-7(4-14)15-6/h6-8H,1-5H2
InChIKeyPTKFNJJDTUHQSJ-UHFFFAOYSA-N
XLogP2.18
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.11
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-bromo-3,3,3-trifluoropropyl)-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(2-bromo-3,3,3-trifluoropropyl)-8-oxa-3-azabicyclo[3.2.1]octane (CID 66369971) is 3-(2-bromo-3,3,3-trifluoropropyl)-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(2-bromo-3,3,3-trifluoropropyl)-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(2-bromo-3,3,3-trifluoropropyl)-8-oxa-3-azabicyclo[3.2.1]octane is FC(F)(F)C(Br)CN1CC2CCC(C1)O2.
What is the InChIKey of 3-(2-bromo-3,3,3-trifluoropropyl)-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is PTKFNJJDTUHQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrF3NO/c10-8(9(11,12)13)5-14-3-6-1-2-7(4-14)15-6/h6-8H,1-5H2.
What are the key properties of 3-(2-bromo-3,3,3-trifluoropropyl)-8-oxa-3-azabicyclo[3.2.1]octane?
3-(2-bromo-3,3,3-trifluoropropyl)-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 288.11 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3,3,3-trifluoropropyl)-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 66369971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).