3-[2-[5-(4-fluorophenyl)thiophen-3-yl]propyl]-1-azabicyclo[2.2.2]octane

C20H24FNS — CID 130455427

IUPAC3-[2-[5-(4-fluorophenyl)thiophen-3-yl]propyl]-1-azabicyclo[2.2.2]octane
SMILESCC(CC1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)c1
InChIInChI=1S/C20H24FNS/c1-14(10-17-12-22-8-6-15(17)7-9-22)18-11-20(23-13-18)16-2-4-19(21)5-3-16/h2-5,11,13-15,17H,6-10,12H2,1H3
InChIKeyWHUYCCAVENGSNR-UHFFFAOYSA-N
MW329.48 g/mol
LogP5.39
Rot. Bonds4

About 3-[2-[5-(4-fluorophenyl)thiophen-3-yl]propyl]-1-azabicyclo[2.2.2]octane

3-[2-[5-(4-fluorophenyl)thiophen-3-yl]propyl]-1-azabicyclo[2.2.2]octane (PubChem CID 130455427) has the molecular formula C20H24FNS and a molecular weight of 329.48 g/mol. Its IUPAC name is 3-[2-[5-(4-fluorophenyl)thiophen-3-yl]propyl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[2-[5-(4-fluorophenyl)thiophen-3-yl]propyl]-1-azabicyclo[2.2.2]octane
PubChem CID130455427
Molecular FormulaC20H24FNS
Molecular Weight329.48 g/mol
Exact Mass329.16
IUPAC Name3-[2-[5-(4-fluorophenyl)thiophen-3-yl]propyl]-1-azabicyclo[2.2.2]octane
SMILESCC(CC1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)c1
InChIInChI=1S/C20H24FNS/c1-14(10-17-12-22-8-6-15(17)7-9-22)18-11-20(23-13-18)16-2-4-19(21)5-3-16/h2-5,11,13-15,17H,6-10,12H2,1H3
InChIKeyWHUYCCAVENGSNR-UHFFFAOYSA-N
XLogP5.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.48
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(4-fluorophenyl)thiophen-3-yl]propyl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-[2-[5-(4-fluorophenyl)thiophen-3-yl]propyl]-1-azabicyclo[2.2.2]octane (CID 130455427) is 3-[2-[5-(4-fluorophenyl)thiophen-3-yl]propyl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[2-[5-(4-fluorophenyl)thiophen-3-yl]propyl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-[2-[5-(4-fluorophenyl)thiophen-3-yl]propyl]-1-azabicyclo[2.2.2]octane is CC(CC1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)c1.
What is the InChIKey of 3-[2-[5-(4-fluorophenyl)thiophen-3-yl]propyl]-1-azabicyclo[2.2.2]octane?
The InChIKey is WHUYCCAVENGSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNS/c1-14(10-17-12-22-8-6-15(17)7-9-22)18-11-20(23-13-18)16-2-4-19(21)5-3-16/h2-5,11,13-15,17H,6-10,12H2,1H3.
What are the key properties of 3-[2-[5-(4-fluorophenyl)thiophen-3-yl]propyl]-1-azabicyclo[2.2.2]octane?
3-[2-[5-(4-fluorophenyl)thiophen-3-yl]propyl]-1-azabicyclo[2.2.2]octane has a molecular weight of 329.48 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(4-fluorophenyl)thiophen-3-yl]propyl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 130455427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).