3-[4-(trifluoromethyl)phenyl]sulfanyl-1-azabicyclo[2.2.2]octane

C14H16F3NS — CID 19785482

IUPAC3-[4-(trifluoromethyl)phenyl]sulfanyl-1-azabicyclo[2.2.2]octane
SMILESFC(F)(F)c1ccc(SC2CN3CCC2CC3)cc1
InChIInChI=1S/C14H16F3NS/c15-14(16,17)11-1-3-12(4-2-11)19-13-9-18-7-5-10(13)6-8-18/h1-4,10,13H,5-9H2
InChIKeyVDVKQEDPJAYVRA-UHFFFAOYSA-N
MW287.35 g/mol
LogP3.89
Rot. Bonds2

About 3-[4-(trifluoromethyl)phenyl]sulfanyl-1-azabicyclo[2.2.2]octane

3-[4-(trifluoromethyl)phenyl]sulfanyl-1-azabicyclo[2.2.2]octane (PubChem CID 19785482) has the molecular formula C14H16F3NS and a molecular weight of 287.35 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)phenyl]sulfanyl-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)phenyl]sulfanyl-1-azabicyclo[2.2.2]octane
PubChem CID19785482
Molecular FormulaC14H16F3NS
Molecular Weight287.35 g/mol
Exact Mass287.10
IUPAC Name3-[4-(trifluoromethyl)phenyl]sulfanyl-1-azabicyclo[2.2.2]octane
SMILESFC(F)(F)c1ccc(SC2CN3CCC2CC3)cc1
InChIInChI=1S/C14H16F3NS/c15-14(16,17)11-1-3-12(4-2-11)19-13-9-18-7-5-10(13)6-8-18/h1-4,10,13H,5-9H2
InChIKeyVDVKQEDPJAYVRA-UHFFFAOYSA-N
XLogP3.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)phenyl]sulfanyl-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-[4-(trifluoromethyl)phenyl]sulfanyl-1-azabicyclo[2.2.2]octane (CID 19785482) is 3-[4-(trifluoromethyl)phenyl]sulfanyl-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[4-(trifluoromethyl)phenyl]sulfanyl-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-[4-(trifluoromethyl)phenyl]sulfanyl-1-azabicyclo[2.2.2]octane is FC(F)(F)c1ccc(SC2CN3CCC2CC3)cc1.
What is the InChIKey of 3-[4-(trifluoromethyl)phenyl]sulfanyl-1-azabicyclo[2.2.2]octane?
The InChIKey is VDVKQEDPJAYVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NS/c15-14(16,17)11-1-3-12(4-2-11)19-13-9-18-7-5-10(13)6-8-18/h1-4,10,13H,5-9H2.
What are the key properties of 3-[4-(trifluoromethyl)phenyl]sulfanyl-1-azabicyclo[2.2.2]octane?
3-[4-(trifluoromethyl)phenyl]sulfanyl-1-azabicyclo[2.2.2]octane has a molecular weight of 287.35 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)phenyl]sulfanyl-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 19785482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).