(1S,5R)-3-(4-chloro-3-fluorophenoxy)-8-azabicyclo[3.2.1]oct-6-ene

C13H13ClFNO — CID 68965403

IUPAC(1S,5R)-3-(4-chloro-3-fluorophenoxy)-8-azabicyclo[3.2.1]oct-6-ene
SMILESFc1cc(OC2C[C@H]3C=C[C@@H](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/t8-,9+,11?
InChIKeyJECJSZUUVVRTTC-SLHIUPAKSA-N
MW253.70 g/mol
LogP2.92
Rot. Bonds2

About (1S,5R)-3-(4-chloro-3-fluorophenoxy)-8-azabicyclo[3.2.1]oct-6-ene

(1S,5R)-3-(4-chloro-3-fluorophenoxy)-8-azabicyclo[3.2.1]oct-6-ene (PubChem CID 68965403) has the molecular formula C13H13ClFNO and a molecular weight of 253.70 g/mol. Its IUPAC name is (1S,5R)-3-(4-chloro-3-fluorophenoxy)-8-azabicyclo[3.2.1]oct-6-ene.

Molecular Properties

Compound Name(1S,5R)-3-(4-chloro-3-fluorophenoxy)-8-azabicyclo[3.2.1]oct-6-ene
PubChem CID68965403
Molecular FormulaC13H13ClFNO
Molecular Weight253.70 g/mol
Exact Mass253.07
IUPAC Name(1S,5R)-3-(4-chloro-3-fluorophenoxy)-8-azabicyclo[3.2.1]oct-6-ene
SMILESFc1cc(OC2C[C@H]3C=C[C@@H](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/t8-,9+,11?
InChIKeyJECJSZUUVVRTTC-SLHIUPAKSA-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 (1S,5R)-3-(4-chloro-3-fluorophenoxy)-8-azabicyclo[3.2.1]oct-6-ene?
The IUPAC name of (1S,5R)-3-(4-chloro-3-fluorophenoxy)-8-azabicyclo[3.2.1]oct-6-ene (CID 68965403) is (1S,5R)-3-(4-chloro-3-fluorophenoxy)-8-azabicyclo[3.2.1]oct-6-ene.
What is the SMILES notation for (1S,5R)-3-(4-chloro-3-fluorophenoxy)-8-azabicyclo[3.2.1]oct-6-ene?
The canonical SMILES for (1S,5R)-3-(4-chloro-3-fluorophenoxy)-8-azabicyclo[3.2.1]oct-6-ene is Fc1cc(OC2C[C@H]3C=C[C@@H](C2)N3)ccc1Cl.
What is the InChIKey of (1S,5R)-3-(4-chloro-3-fluorophenoxy)-8-azabicyclo[3.2.1]oct-6-ene?
The InChIKey is JECJSZUUVVRTTC-SLHIUPAKSA-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/t8-,9+,11?.
What are the key properties of (1S,5R)-3-(4-chloro-3-fluorophenoxy)-8-azabicyclo[3.2.1]oct-6-ene?
(1S,5R)-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 (1S,5R)-3-(4-chloro-3-fluorophenoxy)-8-azabicyclo[3.2.1]oct-6-ene is sourced from PubChem (CID 68965403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).