3-(3,5-difluorophenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane

C12H14F2N2O — CID 44599507

IUPAC3-(3,5-difluorophenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane
SMILESFc1cc(F)cc(N2CC3CNCC(C2)O3)c1
InChIInChI=1S/C12H14F2N2O/c13-8-1-9(14)3-10(2-8)16-6-11-4-15-5-12(7-16)17-11/h1-3,11-12,15H,4-7H2
InChIKeyYFAVYJXIBUVASN-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.14
Rot. Bonds1

About 3-(3,5-difluorophenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane

3-(3,5-difluorophenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 44599507) has the molecular formula C12H14F2N2O and a molecular weight of 240.25 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane
PubChem CID44599507
Molecular FormulaC12H14F2N2O
Molecular Weight240.25 g/mol
Exact Mass240.11
IUPAC Name3-(3,5-difluorophenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane
SMILESFc1cc(F)cc(N2CC3CNCC(C2)O3)c1
InChIInChI=1S/C12H14F2N2O/c13-8-1-9(14)3-10(2-8)16-6-11-4-15-5-12(7-16)17-11/h1-3,11-12,15H,4-7H2
InChIKeyYFAVYJXIBUVASN-UHFFFAOYSA-N
XLogP1.14
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3-(3,5-difluorophenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane (CID 44599507) is 3-(3,5-difluorophenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-(3,5-difluorophenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3-(3,5-difluorophenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane is Fc1cc(F)cc(N2CC3CNCC(C2)O3)c1.
What is the InChIKey of 3-(3,5-difluorophenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is YFAVYJXIBUVASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O/c13-8-1-9(14)3-10(2-8)16-6-11-4-15-5-12(7-16)17-11/h1-3,11-12,15H,4-7H2.
What are the key properties of 3-(3,5-difluorophenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
3-(3,5-difluorophenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 240.25 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 44599507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).