3-[3-[4-(trifluoromethyl)phenyl]furan-2-yl]-1-azabicyclo[2.2.2]oct-2-ene

C18H16F3NO — CID 10519655

IUPAC3-[3-[4-(trifluoromethyl)phenyl]furan-2-yl]-1-azabicyclo[2.2.2]oct-2-ene
SMILESFC(F)(F)c1ccc(-c2ccoc2C2=CN3CCC2CC3)cc1
InChIInChI=1S/C18H16F3NO/c19-18(20,21)14-3-1-12(2-4-14)15-7-10-23-17(15)16-11-22-8-5-13(16)6-9-22/h1-4,7,10-11,13H,5-6,8-9H2
InChIKeyXFRRXQDVSCYLBU-UHFFFAOYSA-N
MW319.33 g/mol
LogP5.03
Rot. Bonds2

About 3-[3-[4-(trifluoromethyl)phenyl]furan-2-yl]-1-azabicyclo[2.2.2]oct-2-ene

3-[3-[4-(trifluoromethyl)phenyl]furan-2-yl]-1-azabicyclo[2.2.2]oct-2-ene (PubChem CID 10519655) has the molecular formula C18H16F3NO and a molecular weight of 319.33 g/mol. Its IUPAC name is 3-[3-[4-(trifluoromethyl)phenyl]furan-2-yl]-1-azabicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name3-[3-[4-(trifluoromethyl)phenyl]furan-2-yl]-1-azabicyclo[2.2.2]oct-2-ene
PubChem CID10519655
Molecular FormulaC18H16F3NO
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Name3-[3-[4-(trifluoromethyl)phenyl]furan-2-yl]-1-azabicyclo[2.2.2]oct-2-ene
SMILESFC(F)(F)c1ccc(-c2ccoc2C2=CN3CCC2CC3)cc1
InChIInChI=1S/C18H16F3NO/c19-18(20,21)14-3-1-12(2-4-14)15-7-10-23-17(15)16-11-22-8-5-13(16)6-9-22/h1-4,7,10-11,13H,5-6,8-9H2
InChIKeyXFRRXQDVSCYLBU-UHFFFAOYSA-N
XLogP5.03
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.33
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[3-[4-(trifluoromethyl)phenyl]furan-2-yl]-1-azabicyclo[2.2.2]oct-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(trifluoromethyl)phenyl]furan-2-yl]-1-azabicyclo[2.2.2]oct-2-ene?
The IUPAC name of 3-[3-[4-(trifluoromethyl)phenyl]furan-2-yl]-1-azabicyclo[2.2.2]oct-2-ene (CID 10519655) is 3-[3-[4-(trifluoromethyl)phenyl]furan-2-yl]-1-azabicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for 3-[3-[4-(trifluoromethyl)phenyl]furan-2-yl]-1-azabicyclo[2.2.2]oct-2-ene?
The canonical SMILES for 3-[3-[4-(trifluoromethyl)phenyl]furan-2-yl]-1-azabicyclo[2.2.2]oct-2-ene is FC(F)(F)c1ccc(-c2ccoc2C2=CN3CCC2CC3)cc1.
What is the InChIKey of 3-[3-[4-(trifluoromethyl)phenyl]furan-2-yl]-1-azabicyclo[2.2.2]oct-2-ene?
The InChIKey is XFRRXQDVSCYLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO/c19-18(20,21)14-3-1-12(2-4-14)15-7-10-23-17(15)16-11-22-8-5-13(16)6-9-22/h1-4,7,10-11,13H,5-6,8-9H2.
What are the key properties of 3-[3-[4-(trifluoromethyl)phenyl]furan-2-yl]-1-azabicyclo[2.2.2]oct-2-ene?
3-[3-[4-(trifluoromethyl)phenyl]furan-2-yl]-1-azabicyclo[2.2.2]oct-2-ene has a molecular weight of 319.33 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(trifluoromethyl)phenyl]furan-2-yl]-1-azabicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 10519655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).