3-(2,3-dichloro-4-fluorophenoxy)-9-azabicyclo[3.3.1]nonane

C14H16Cl2FNO — CID 57485156

IUPAC3-(2,3-dichloro-4-fluorophenoxy)-9-azabicyclo[3.3.1]nonane
SMILESFc1ccc(OC2CC3CCCC(C2)N3)c(Cl)c1Cl
InChIInChI=1S/C14H16Cl2FNO/c15-13-11(17)4-5-12(14(13)16)19-10-6-8-2-1-3-9(7-10)18-8/h4-5,8-10,18H,1-3,6-7H2
InChIKeyGSQKGODWIPKASV-UHFFFAOYSA-N
MW304.19 g/mol
LogP4.18
Rot. Bonds2

About 3-(2,3-dichloro-4-fluorophenoxy)-9-azabicyclo[3.3.1]nonane

3-(2,3-dichloro-4-fluorophenoxy)-9-azabicyclo[3.3.1]nonane (PubChem CID 57485156) has the molecular formula C14H16Cl2FNO and a molecular weight of 304.19 g/mol. Its IUPAC name is 3-(2,3-dichloro-4-fluorophenoxy)-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-(2,3-dichloro-4-fluorophenoxy)-9-azabicyclo[3.3.1]nonane
PubChem CID57485156
Molecular FormulaC14H16Cl2FNO
Molecular Weight304.19 g/mol
Exact Mass303.06
IUPAC Name3-(2,3-dichloro-4-fluorophenoxy)-9-azabicyclo[3.3.1]nonane
SMILESFc1ccc(OC2CC3CCCC(C2)N3)c(Cl)c1Cl
InChIInChI=1S/C14H16Cl2FNO/c15-13-11(17)4-5-12(14(13)16)19-10-6-8-2-1-3-9(7-10)18-8/h4-5,8-10,18H,1-3,6-7H2
InChIKeyGSQKGODWIPKASV-UHFFFAOYSA-N
XLogP4.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichloro-4-fluorophenoxy)-9-azabicyclo[3.3.1]nonane?
The IUPAC name of 3-(2,3-dichloro-4-fluorophenoxy)-9-azabicyclo[3.3.1]nonane (CID 57485156) is 3-(2,3-dichloro-4-fluorophenoxy)-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-(2,3-dichloro-4-fluorophenoxy)-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for 3-(2,3-dichloro-4-fluorophenoxy)-9-azabicyclo[3.3.1]nonane is Fc1ccc(OC2CC3CCCC(C2)N3)c(Cl)c1Cl.
What is the InChIKey of 3-(2,3-dichloro-4-fluorophenoxy)-9-azabicyclo[3.3.1]nonane?
The InChIKey is GSQKGODWIPKASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2FNO/c15-13-11(17)4-5-12(14(13)16)19-10-6-8-2-1-3-9(7-10)18-8/h4-5,8-10,18H,1-3,6-7H2.
What are the key properties of 3-(2,3-dichloro-4-fluorophenoxy)-9-azabicyclo[3.3.1]nonane?
3-(2,3-dichloro-4-fluorophenoxy)-9-azabicyclo[3.3.1]nonane has a molecular weight of 304.19 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichloro-4-fluorophenoxy)-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 57485156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).