3-fluoro-2-[2-(4-methyl-3-methylsulfanylanilino)ethyl]aniline

C16H19FN2S — CID 142578203

IUPAC3-fluoro-2-[2-(4-methyl-3-methylsulfanylanilino)ethyl]aniline
SMILESCSc1cc(NCCc2c(N)cccc2F)ccc1C
InChIInChI=1S/C16H19FN2S/c1-11-6-7-12(10-16(11)20-2)19-9-8-13-14(17)4-3-5-15(13)18/h3-7,10,19H,8-9,18H2,1-2H3
InChIKeyUWCFEVOXXSWIED-UHFFFAOYSA-N
MW290.41 g/mol
LogP4.09
Rot. Bonds5

About 3-fluoro-2-[2-(4-methyl-3-methylsulfanylanilino)ethyl]aniline

3-fluoro-2-[2-(4-methyl-3-methylsulfanylanilino)ethyl]aniline (PubChem CID 142578203) has the molecular formula C16H19FN2S and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-fluoro-2-[2-(4-methyl-3-methylsulfanylanilino)ethyl]aniline.

Molecular Properties

Compound Name3-fluoro-2-[2-(4-methyl-3-methylsulfanylanilino)ethyl]aniline
PubChem CID142578203
Molecular FormulaC16H19FN2S
Molecular Weight290.41 g/mol
Exact Mass290.13
IUPAC Name3-fluoro-2-[2-(4-methyl-3-methylsulfanylanilino)ethyl]aniline
SMILESCSc1cc(NCCc2c(N)cccc2F)ccc1C
InChIInChI=1S/C16H19FN2S/c1-11-6-7-12(10-16(11)20-2)19-9-8-13-14(17)4-3-5-15(13)18/h3-7,10,19H,8-9,18H2,1-2H3
InChIKeyUWCFEVOXXSWIED-UHFFFAOYSA-N
XLogP4.09
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.09
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 3-fluoro-2-[2-(4-methyl-3-methylsulfanylanilino)ethyl]aniline?
The IUPAC name of 3-fluoro-2-[2-(4-methyl-3-methylsulfanylanilino)ethyl]aniline (CID 142578203) is 3-fluoro-2-[2-(4-methyl-3-methylsulfanylanilino)ethyl]aniline.
What is the SMILES notation for 3-fluoro-2-[2-(4-methyl-3-methylsulfanylanilino)ethyl]aniline?
The canonical SMILES for 3-fluoro-2-[2-(4-methyl-3-methylsulfanylanilino)ethyl]aniline is CSc1cc(NCCc2c(N)cccc2F)ccc1C.
What is the InChIKey of 3-fluoro-2-[2-(4-methyl-3-methylsulfanylanilino)ethyl]aniline?
The InChIKey is UWCFEVOXXSWIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2S/c1-11-6-7-12(10-16(11)20-2)19-9-8-13-14(17)4-3-5-15(13)18/h3-7,10,19H,8-9,18H2,1-2H3.
What are the key properties of 3-fluoro-2-[2-(4-methyl-3-methylsulfanylanilino)ethyl]aniline?
3-fluoro-2-[2-(4-methyl-3-methylsulfanylanilino)ethyl]aniline has a molecular weight of 290.41 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[2-(4-methyl-3-methylsulfanylanilino)ethyl]aniline is sourced from PubChem (CID 142578203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).