(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane

C13H15F2NS — CID 68556244

IUPAC(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane
SMILESFc1ccc(S[C@H]2CN3CCC2CC3)cc1F
InChIInChI=1S/C13H15F2NS/c14-11-2-1-10(7-12(11)15)17-13-8-16-5-3-9(13)4-6-16/h1-2,7,9,13H,3-6,8H2/t13-/m0/s1
InChIKeyAAPLVZLTUBJDCV-ZDUSSCGKSA-N
MW255.33 g/mol
LogP3.15
Rot. Bonds2

About (3R)-3-(3,4-difluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane

(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane (PubChem CID 68556244) has the molecular formula C13H15F2NS and a molecular weight of 255.33 g/mol. Its IUPAC name is (3R)-3-(3,4-difluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane
PubChem CID68556244
Molecular FormulaC13H15F2NS
Molecular Weight255.33 g/mol
Exact Mass255.09
IUPAC Name(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane
SMILESFc1ccc(S[C@H]2CN3CCC2CC3)cc1F
InChIInChI=1S/C13H15F2NS/c14-11-2-1-10(7-12(11)15)17-13-8-16-5-3-9(13)4-6-16/h1-2,7,9,13H,3-6,8H2/t13-/m0/s1
InChIKeyAAPLVZLTUBJDCV-ZDUSSCGKSA-N
XLogP3.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.33
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R)-3-(3,4-difluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane 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 (3R)-3-(3,4-difluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-(3,4-difluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane (CID 68556244) is (3R)-3-(3,4-difluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-(3,4-difluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-(3,4-difluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane is Fc1ccc(S[C@H]2CN3CCC2CC3)cc1F.
What is the InChIKey of (3R)-3-(3,4-difluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane?
The InChIKey is AAPLVZLTUBJDCV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H15F2NS/c14-11-2-1-10(7-12(11)15)17-13-8-16-5-3-9(13)4-6-16/h1-2,7,9,13H,3-6,8H2/t13-/m0/s1.
What are the key properties of (3R)-3-(3,4-difluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane?
(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane has a molecular weight of 255.33 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,4-difluorophenyl)sulfanyl-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 68556244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).