4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-fluoroaniline

C13H17FN2O — CID 28872657

IUPAC4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-fluoroaniline
SMILESNc1ccc(O[C@H]2CN3CCC2CC3)c(F)c1
InChIInChI=1S/C13H17FN2O/c14-11-7-10(15)1-2-12(11)17-13-8-16-5-3-9(13)4-6-16/h1-2,7,9,13H,3-6,8,15H2/t13-/m0/s1
InChIKeyGDYFVLPXHUHZCD-ZDUSSCGKSA-N
MW236.29 g/mol
LogP1.88
Rot. Bonds2

About 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-fluoroaniline

4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-fluoroaniline (PubChem CID 28872657) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-fluoroaniline.

Molecular Properties

Compound Name4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-fluoroaniline
PubChem CID28872657
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-fluoroaniline
SMILESNc1ccc(O[C@H]2CN3CCC2CC3)c(F)c1
InChIInChI=1S/C13H17FN2O/c14-11-7-10(15)1-2-12(11)17-13-8-16-5-3-9(13)4-6-16/h1-2,7,9,13H,3-6,8,15H2/t13-/m0/s1
InChIKeyGDYFVLPXHUHZCD-ZDUSSCGKSA-N
XLogP1.88
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-fluoroaniline?
The IUPAC name of 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-fluoroaniline (CID 28872657) is 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-fluoroaniline.
What is the SMILES notation for 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-fluoroaniline?
The canonical SMILES for 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-fluoroaniline is Nc1ccc(O[C@H]2CN3CCC2CC3)c(F)c1.
What is the InChIKey of 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-fluoroaniline?
The InChIKey is GDYFVLPXHUHZCD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17FN2O/c14-11-7-10(15)1-2-12(11)17-13-8-16-5-3-9(13)4-6-16/h1-2,7,9,13H,3-6,8,15H2/t13-/m0/s1.
What are the key properties of 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-fluoroaniline?
4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-fluoroaniline has a molecular weight of 236.29 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-fluoroaniline is sourced from PubChem (CID 28872657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).