4-[2-(azetidin-3-yl)ethylsulfanyl]-2-fluoroaniline

C11H15FN2S — CID 107392103

IUPAC4-[2-(azetidin-3-yl)ethylsulfanyl]-2-fluoroaniline
SMILESNc1ccc(SCCC2CNC2)cc1F
InChIInChI=1S/C11H15FN2S/c12-10-5-9(1-2-11(10)13)15-4-3-8-6-14-7-8/h1-2,5,8,14H,3-4,6-7,13H2
InChIKeyMBVQFVGLHSEJHB-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.11
Rot. Bonds4

About 4-[2-(azetidin-3-yl)ethylsulfanyl]-2-fluoroaniline

4-[2-(azetidin-3-yl)ethylsulfanyl]-2-fluoroaniline (PubChem CID 107392103) has the molecular formula C11H15FN2S and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-[2-(azetidin-3-yl)ethylsulfanyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-[2-(azetidin-3-yl)ethylsulfanyl]-2-fluoroaniline
PubChem CID107392103
Molecular FormulaC11H15FN2S
Molecular Weight226.32 g/mol
Exact Mass226.09
IUPAC Name4-[2-(azetidin-3-yl)ethylsulfanyl]-2-fluoroaniline
SMILESNc1ccc(SCCC2CNC2)cc1F
InChIInChI=1S/C11H15FN2S/c12-10-5-9(1-2-11(10)13)15-4-3-8-6-14-7-8/h1-2,5,8,14H,3-4,6-7,13H2
InChIKeyMBVQFVGLHSEJHB-UHFFFAOYSA-N
XLogP2.11
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.11
H-Bond Donors ≤ 52
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-[2-(azetidin-3-yl)ethylsulfanyl]-2-fluoroaniline?
The IUPAC name of 4-[2-(azetidin-3-yl)ethylsulfanyl]-2-fluoroaniline (CID 107392103) is 4-[2-(azetidin-3-yl)ethylsulfanyl]-2-fluoroaniline.
What is the SMILES notation for 4-[2-(azetidin-3-yl)ethylsulfanyl]-2-fluoroaniline?
The canonical SMILES for 4-[2-(azetidin-3-yl)ethylsulfanyl]-2-fluoroaniline is Nc1ccc(SCCC2CNC2)cc1F.
What is the InChIKey of 4-[2-(azetidin-3-yl)ethylsulfanyl]-2-fluoroaniline?
The InChIKey is MBVQFVGLHSEJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2S/c12-10-5-9(1-2-11(10)13)15-4-3-8-6-14-7-8/h1-2,5,8,14H,3-4,6-7,13H2.
What are the key properties of 4-[2-(azetidin-3-yl)ethylsulfanyl]-2-fluoroaniline?
4-[2-(azetidin-3-yl)ethylsulfanyl]-2-fluoroaniline has a molecular weight of 226.32 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azetidin-3-yl)ethylsulfanyl]-2-fluoroaniline is sourced from PubChem (CID 107392103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).