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

C22H27F3N2O — CID 23453731

IUPAC4-[3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.2]octane]-2-yl]morpholine
SMILESFC(F)(F)c1ccc(C2C3CCC(CC3)C23CCC(N2CCOCC2)=N3)cc1
InChIInChI=1S/C22H27F3N2O/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/h3-4,7-8,15,17,20H,1-2,5-6,9-14H2
InChIKeyPXFNTXTWQFXYHM-UHFFFAOYSA-N
MW392.47 g/mol
LogP4.87
Rot. Bonds1

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

4-[3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.2]octane]-2-yl]morpholine (PubChem CID 23453731) has the molecular formula C22H27F3N2O and a molecular weight of 392.47 g/mol. Its IUPAC name is 4-[3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.2]octane]-2-yl]morpholine.

Molecular Properties

Compound Name4-[3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.2]octane]-2-yl]morpholine
PubChem CID23453731
Molecular FormulaC22H27F3N2O
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC Name4-[3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.2]octane]-2-yl]morpholine
SMILESFC(F)(F)c1ccc(C2C3CCC(CC3)C23CCC(N2CCOCC2)=N3)cc1
InChIInChI=1S/C22H27F3N2O/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/h3-4,7-8,15,17,20H,1-2,5-6,9-14H2
InChIKeyPXFNTXTWQFXYHM-UHFFFAOYSA-N
XLogP4.87
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.2]octane]-2-yl]morpholine?
The IUPAC name of 4-[3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.2]octane]-2-yl]morpholine (CID 23453731) is 4-[3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.2]octane]-2-yl]morpholine.
What is the SMILES notation for 4-[3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.2]octane]-2-yl]morpholine?
The canonical SMILES for 4-[3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.2]octane]-2-yl]morpholine is FC(F)(F)c1ccc(C2C3CCC(CC3)C23CCC(N2CCOCC2)=N3)cc1.
What is the InChIKey of 4-[3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.2]octane]-2-yl]morpholine?
The InChIKey is PXFNTXTWQFXYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O/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/h3-4,7-8,15,17,20H,1-2,5-6,9-14H2.
What are the key properties of 4-[3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.2]octane]-2-yl]morpholine?
4-[3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.2]octane]-2-yl]morpholine has a molecular weight of 392.47 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.2]octane]-2-yl]morpholine is sourced from PubChem (CID 23453731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).