5-(2-bromo-3,3,3-trifluoropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane

C8H11BrF3NO — CID 127008806

IUPAC5-(2-bromo-3,3,3-trifluoropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESFC(F)(F)C(Br)CN1CC2CC1CO2
InChIInChI=1S/C8H11BrF3NO/c9-7(8(10,11)12)3-13-2-6-1-5(13)4-14-6/h5-7H,1-4H2
InChIKeyFDKZBNOVFOZGOO-UHFFFAOYSA-N
MW274.08 g/mol
LogP1.79
Rot. Bonds2

About 5-(2-bromo-3,3,3-trifluoropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane

5-(2-bromo-3,3,3-trifluoropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 127008806) has the molecular formula C8H11BrF3NO and a molecular weight of 274.08 g/mol. Its IUPAC name is 5-(2-bromo-3,3,3-trifluoropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-(2-bromo-3,3,3-trifluoropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID127008806
Molecular FormulaC8H11BrF3NO
Molecular Weight274.08 g/mol
Exact Mass273.00
IUPAC Name5-(2-bromo-3,3,3-trifluoropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESFC(F)(F)C(Br)CN1CC2CC1CO2
InChIInChI=1S/C8H11BrF3NO/c9-7(8(10,11)12)3-13-2-6-1-5(13)4-14-6/h5-7H,1-4H2
InChIKeyFDKZBNOVFOZGOO-UHFFFAOYSA-N
XLogP1.79
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.08
LogP ≤ 51.79
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 5-(2-bromo-3,3,3-trifluoropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 5-(2-bromo-3,3,3-trifluoropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane (CID 127008806) is 5-(2-bromo-3,3,3-trifluoropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-(2-bromo-3,3,3-trifluoropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 5-(2-bromo-3,3,3-trifluoropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane is FC(F)(F)C(Br)CN1CC2CC1CO2.
What is the InChIKey of 5-(2-bromo-3,3,3-trifluoropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is FDKZBNOVFOZGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrF3NO/c9-7(8(10,11)12)3-13-2-6-1-5(13)4-14-6/h5-7H,1-4H2.
What are the key properties of 5-(2-bromo-3,3,3-trifluoropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
5-(2-bromo-3,3,3-trifluoropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 274.08 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-3,3,3-trifluoropropyl)-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 127008806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).