3-(4-chloro-3-fluorophenoxy)-8-azabicyclo[3.2.1]oct-6-ene

C13H13ClFNO — CID 11999429

IUPAC3-(4-chloro-3-fluorophenoxy)-8-azabicyclo[3.2.1]oct-6-ene
SMILESFc1cc(OC2CC3C=CC(C2)N3)ccc1Cl
InChIInChI=1S/C13H13ClFNO/c14-12-4-3-10(7-13(12)15)17-11-5-8-1-2-9(6-11)16-8/h1-4,7-9,11,16H,5-6H2
InChIKeyJECJSZUUVVRTTC-UHFFFAOYSA-N
MW253.70 g/mol
LogP2.92
Rot. Bonds2

About 3-(4-chloro-3-fluorophenoxy)-8-azabicyclo[3.2.1]oct-6-ene

3-(4-chloro-3-fluorophenoxy)-8-azabicyclo[3.2.1]oct-6-ene (PubChem CID 11999429) has the molecular formula C13H13ClFNO and a molecular weight of 253.70 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenoxy)-8-azabicyclo[3.2.1]oct-6-ene.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenoxy)-8-azabicyclo[3.2.1]oct-6-ene
PubChem CID11999429
Molecular FormulaC13H13ClFNO
Molecular Weight253.70 g/mol
Exact Mass253.07
IUPAC Name3-(4-chloro-3-fluorophenoxy)-8-azabicyclo[3.2.1]oct-6-ene
SMILESFc1cc(OC2CC3C=CC(C2)N3)ccc1Cl
InChIInChI=1S/C13H13ClFNO/c14-12-4-3-10(7-13(12)15)17-11-5-8-1-2-9(6-11)16-8/h1-4,7-9,11,16H,5-6H2
InChIKeyJECJSZUUVVRTTC-UHFFFAOYSA-N
XLogP2.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.70
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenoxy)-8-azabicyclo[3.2.1]oct-6-ene?
The IUPAC name of 3-(4-chloro-3-fluorophenoxy)-8-azabicyclo[3.2.1]oct-6-ene (CID 11999429) is 3-(4-chloro-3-fluorophenoxy)-8-azabicyclo[3.2.1]oct-6-ene.
What is the SMILES notation for 3-(4-chloro-3-fluorophenoxy)-8-azabicyclo[3.2.1]oct-6-ene?
The canonical SMILES for 3-(4-chloro-3-fluorophenoxy)-8-azabicyclo[3.2.1]oct-6-ene is Fc1cc(OC2CC3C=CC(C2)N3)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-fluorophenoxy)-8-azabicyclo[3.2.1]oct-6-ene?
The InChIKey is JECJSZUUVVRTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO/c14-12-4-3-10(7-13(12)15)17-11-5-8-1-2-9(6-11)16-8/h1-4,7-9,11,16H,5-6H2.
What are the key properties of 3-(4-chloro-3-fluorophenoxy)-8-azabicyclo[3.2.1]oct-6-ene?
3-(4-chloro-3-fluorophenoxy)-8-azabicyclo[3.2.1]oct-6-ene has a molecular weight of 253.70 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenoxy)-8-azabicyclo[3.2.1]oct-6-ene is sourced from PubChem (CID 11999429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).