7-(2,3,5,6-tetrafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

C13H13F4NO2 — CID 171955369

IUPAC7-(2,3,5,6-tetrafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESOC1(c2c(F)c(F)cc(F)c2F)CC2COCC(C1)N2
InChIInChI=1S/C13H13F4NO2/c14-8-1-9(15)12(17)10(11(8)16)13(19)2-6-4-20-5-7(3-13)18-6/h1,6-7,18-19H,2-5H2
InChIKeyCZOZGGIKMSJBOU-UHFFFAOYSA-N
MW291.24 g/mol
LogP1.58
Rot. Bonds1

About 7-(2,3,5,6-tetrafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

7-(2,3,5,6-tetrafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (PubChem CID 171955369) has the molecular formula C13H13F4NO2 and a molecular weight of 291.24 g/mol. Its IUPAC name is 7-(2,3,5,6-tetrafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.

Molecular Properties

Compound Name7-(2,3,5,6-tetrafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
PubChem CID171955369
Molecular FormulaC13H13F4NO2
Molecular Weight291.24 g/mol
Exact Mass291.09
IUPAC Name7-(2,3,5,6-tetrafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESOC1(c2c(F)c(F)cc(F)c2F)CC2COCC(C1)N2
InChIInChI=1S/C13H13F4NO2/c14-8-1-9(15)12(17)10(11(8)16)13(19)2-6-4-20-5-7(3-13)18-6/h1,6-7,18-19H,2-5H2
InChIKeyCZOZGGIKMSJBOU-UHFFFAOYSA-N
XLogP1.58
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2,3,5,6-tetrafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The IUPAC name of 7-(2,3,5,6-tetrafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (CID 171955369) is 7-(2,3,5,6-tetrafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.
What is the SMILES notation for 7-(2,3,5,6-tetrafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The canonical SMILES for 7-(2,3,5,6-tetrafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is OC1(c2c(F)c(F)cc(F)c2F)CC2COCC(C1)N2.
What is the InChIKey of 7-(2,3,5,6-tetrafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The InChIKey is CZOZGGIKMSJBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO2/c14-8-1-9(15)12(17)10(11(8)16)13(19)2-6-4-20-5-7(3-13)18-6/h1,6-7,18-19H,2-5H2.
What are the key properties of 7-(2,3,5,6-tetrafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
7-(2,3,5,6-tetrafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol has a molecular weight of 291.24 g/mol, XLogP of 1.58, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3,5,6-tetrafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is sourced from PubChem (CID 171955369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).