4-[6'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,5'-bicyclo[2.2.2]oct-2-ene]-2-yl]morpholine

C22H25F3N2O — CID 23453713

IUPAC4-[6'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,5'-bicyclo[2.2.2]oct-2-ene]-2-yl]morpholine
SMILESFC(F)(F)c1ccc(C2C3C=CC(CC3)C23CCC(N2CCOCC2)=N3)cc1
InChIInChI=1S/C22H25F3N2O/c23-22(24,25)18-7-3-16(4-8-18)20-15-1-5-17(6-2-15)21(20)10-9-19(26-21)27-11-13-28-14-12-27/h1,3-5,7-8,15,17,20H,2,6,9-14H2
InChIKeyWBUAFFUOITVKES-UHFFFAOYSA-N
MW390.45 g/mol
LogP4.65
Rot. Bonds1

About 4-[6'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,5'-bicyclo[2.2.2]oct-2-ene]-2-yl]morpholine

4-[6'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,5'-bicyclo[2.2.2]oct-2-ene]-2-yl]morpholine (PubChem CID 23453713) has the molecular formula C22H25F3N2O and a molecular weight of 390.45 g/mol. Its IUPAC name is 4-[6'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,5'-bicyclo[2.2.2]oct-2-ene]-2-yl]morpholine.

Molecular Properties

Compound Name4-[6'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,5'-bicyclo[2.2.2]oct-2-ene]-2-yl]morpholine
PubChem CID23453713
Molecular FormulaC22H25F3N2O
Molecular Weight390.45 g/mol
Exact Mass390.19
IUPAC Name4-[6'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,5'-bicyclo[2.2.2]oct-2-ene]-2-yl]morpholine
SMILESFC(F)(F)c1ccc(C2C3C=CC(CC3)C23CCC(N2CCOCC2)=N3)cc1
InChIInChI=1S/C22H25F3N2O/c23-22(24,25)18-7-3-16(4-8-18)20-15-1-5-17(6-2-15)21(20)10-9-19(26-21)27-11-13-28-14-12-27/h1,3-5,7-8,15,17,20H,2,6,9-14H2
InChIKeyWBUAFFUOITVKES-UHFFFAOYSA-N
XLogP4.65
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[6'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,5'-bicyclo[2.2.2]oct-2-ene]-2-yl]morpholine?
The IUPAC name of 4-[6'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,5'-bicyclo[2.2.2]oct-2-ene]-2-yl]morpholine (CID 23453713) is 4-[6'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,5'-bicyclo[2.2.2]oct-2-ene]-2-yl]morpholine.
What is the SMILES notation for 4-[6'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,5'-bicyclo[2.2.2]oct-2-ene]-2-yl]morpholine?
The canonical SMILES for 4-[6'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,5'-bicyclo[2.2.2]oct-2-ene]-2-yl]morpholine is FC(F)(F)c1ccc(C2C3C=CC(CC3)C23CCC(N2CCOCC2)=N3)cc1.
What is the InChIKey of 4-[6'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,5'-bicyclo[2.2.2]oct-2-ene]-2-yl]morpholine?
The InChIKey is WBUAFFUOITVKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O/c23-22(24,25)18-7-3-16(4-8-18)20-15-1-5-17(6-2-15)21(20)10-9-19(26-21)27-11-13-28-14-12-27/h1,3-5,7-8,15,17,20H,2,6,9-14H2.
What are the key properties of 4-[6'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,5'-bicyclo[2.2.2]oct-2-ene]-2-yl]morpholine?
4-[6'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,5'-bicyclo[2.2.2]oct-2-ene]-2-yl]morpholine has a molecular weight of 390.45 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,5'-bicyclo[2.2.2]oct-2-ene]-2-yl]morpholine is sourced from PubChem (CID 23453713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).