5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfinyl)aniline

C13H19FN2OS — CID 81192189

IUPAC5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfinyl)aniline
SMILESNc1cc(F)ccc1S(=O)CCCN1CCCC1
InChIInChI=1S/C13H19FN2OS/c14-11-4-5-13(12(15)10-11)18(17)9-3-8-16-6-1-2-7-16/h4-5,10H,1-3,6-9,15H2
InChIKeyJQXURRQNNNCOSN-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.00
Rot. Bonds5

About 5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfinyl)aniline

5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfinyl)aniline (PubChem CID 81192189) has the molecular formula C13H19FN2OS and a molecular weight of 270.37 g/mol. Its IUPAC name is 5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfinyl)aniline.

Molecular Properties

Compound Name5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfinyl)aniline
PubChem CID81192189
Molecular FormulaC13H19FN2OS
Molecular Weight270.37 g/mol
Exact Mass270.12
IUPAC Name5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfinyl)aniline
SMILESNc1cc(F)ccc1S(=O)CCCN1CCCC1
InChIInChI=1S/C13H19FN2OS/c14-11-4-5-13(12(15)10-11)18(17)9-3-8-16-6-1-2-7-16/h4-5,10H,1-3,6-9,15H2
InChIKeyJQXURRQNNNCOSN-UHFFFAOYSA-N
XLogP2.00
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.00
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 5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfinyl)aniline?
The IUPAC name of 5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfinyl)aniline (CID 81192189) is 5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfinyl)aniline.
What is the SMILES notation for 5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfinyl)aniline?
The canonical SMILES for 5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfinyl)aniline is Nc1cc(F)ccc1S(=O)CCCN1CCCC1.
What is the InChIKey of 5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfinyl)aniline?
The InChIKey is JQXURRQNNNCOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2OS/c14-11-4-5-13(12(15)10-11)18(17)9-3-8-16-6-1-2-7-16/h4-5,10H,1-3,6-9,15H2.
What are the key properties of 5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfinyl)aniline?
5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfinyl)aniline has a molecular weight of 270.37 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfinyl)aniline is sourced from PubChem (CID 81192189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).