2-(azetidin-3-ylmethylsulfanyl)-4-fluoroaniline

C10H13FN2S — CID 130531043

IUPAC2-(azetidin-3-ylmethylsulfanyl)-4-fluoroaniline
SMILESNc1ccc(F)cc1SCC1CNC1
InChIInChI=1S/C10H13FN2S/c11-8-1-2-9(12)10(3-8)14-6-7-4-13-5-7/h1-3,7,13H,4-6,12H2
InChIKeyKDRLMQJEEGNZPY-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.72
Rot. Bonds3

About 2-(azetidin-3-ylmethylsulfanyl)-4-fluoroaniline

2-(azetidin-3-ylmethylsulfanyl)-4-fluoroaniline (PubChem CID 130531043) has the molecular formula C10H13FN2S and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-(azetidin-3-ylmethylsulfanyl)-4-fluoroaniline.

Molecular Properties

Compound Name2-(azetidin-3-ylmethylsulfanyl)-4-fluoroaniline
PubChem CID130531043
Molecular FormulaC10H13FN2S
Molecular Weight212.29 g/mol
Exact Mass212.08
IUPAC Name2-(azetidin-3-ylmethylsulfanyl)-4-fluoroaniline
SMILESNc1ccc(F)cc1SCC1CNC1
InChIInChI=1S/C10H13FN2S/c11-8-1-2-9(12)10(3-8)14-6-7-4-13-5-7/h1-3,7,13H,4-6,12H2
InChIKeyKDRLMQJEEGNZPY-UHFFFAOYSA-N
XLogP1.72
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.72
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 2-(azetidin-3-ylmethylsulfanyl)-4-fluoroaniline?
The IUPAC name of 2-(azetidin-3-ylmethylsulfanyl)-4-fluoroaniline (CID 130531043) is 2-(azetidin-3-ylmethylsulfanyl)-4-fluoroaniline.
What is the SMILES notation for 2-(azetidin-3-ylmethylsulfanyl)-4-fluoroaniline?
The canonical SMILES for 2-(azetidin-3-ylmethylsulfanyl)-4-fluoroaniline is Nc1ccc(F)cc1SCC1CNC1.
What is the InChIKey of 2-(azetidin-3-ylmethylsulfanyl)-4-fluoroaniline?
The InChIKey is KDRLMQJEEGNZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2S/c11-8-1-2-9(12)10(3-8)14-6-7-4-13-5-7/h1-3,7,13H,4-6,12H2.
What are the key properties of 2-(azetidin-3-ylmethylsulfanyl)-4-fluoroaniline?
2-(azetidin-3-ylmethylsulfanyl)-4-fluoroaniline has a molecular weight of 212.29 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylmethylsulfanyl)-4-fluoroaniline is sourced from PubChem (CID 130531043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).