5-fluoro-2-methoxy-4-(4-methylsulfanylpiperidin-1-yl)aniline

C13H19FN2OS — CID 114236644

IUPAC5-fluoro-2-methoxy-4-(4-methylsulfanylpiperidin-1-yl)aniline
SMILESCOc1cc(N2CCC(SC)CC2)c(F)cc1N
InChIInChI=1S/C13H19FN2OS/c1-17-13-8-12(10(14)7-11(13)15)16-5-3-9(18-2)4-6-16/h7-9H,3-6,15H2,1-2H3
InChIKeyWZVYZEDTWCDHKS-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.75
Rot. Bonds3

About 5-fluoro-2-methoxy-4-(4-methylsulfanylpiperidin-1-yl)aniline

5-fluoro-2-methoxy-4-(4-methylsulfanylpiperidin-1-yl)aniline (PubChem CID 114236644) has the molecular formula C13H19FN2OS and a molecular weight of 270.37 g/mol. Its IUPAC name is 5-fluoro-2-methoxy-4-(4-methylsulfanylpiperidin-1-yl)aniline.

Molecular Properties

Compound Name5-fluoro-2-methoxy-4-(4-methylsulfanylpiperidin-1-yl)aniline
PubChem CID114236644
Molecular FormulaC13H19FN2OS
Molecular Weight270.37 g/mol
Exact Mass270.12
IUPAC Name5-fluoro-2-methoxy-4-(4-methylsulfanylpiperidin-1-yl)aniline
SMILESCOc1cc(N2CCC(SC)CC2)c(F)cc1N
InChIInChI=1S/C13H19FN2OS/c1-17-13-8-12(10(14)7-11(13)15)16-5-3-9(18-2)4-6-16/h7-9H,3-6,15H2,1-2H3
InChIKeyWZVYZEDTWCDHKS-UHFFFAOYSA-N
XLogP2.75
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxy-4-(4-methylsulfanylpiperidin-1-yl)aniline?
The IUPAC name of 5-fluoro-2-methoxy-4-(4-methylsulfanylpiperidin-1-yl)aniline (CID 114236644) is 5-fluoro-2-methoxy-4-(4-methylsulfanylpiperidin-1-yl)aniline.
What is the SMILES notation for 5-fluoro-2-methoxy-4-(4-methylsulfanylpiperidin-1-yl)aniline?
The canonical SMILES for 5-fluoro-2-methoxy-4-(4-methylsulfanylpiperidin-1-yl)aniline is COc1cc(N2CCC(SC)CC2)c(F)cc1N.
What is the InChIKey of 5-fluoro-2-methoxy-4-(4-methylsulfanylpiperidin-1-yl)aniline?
The InChIKey is WZVYZEDTWCDHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2OS/c1-17-13-8-12(10(14)7-11(13)15)16-5-3-9(18-2)4-6-16/h7-9H,3-6,15H2,1-2H3.
What are the key properties of 5-fluoro-2-methoxy-4-(4-methylsulfanylpiperidin-1-yl)aniline?
5-fluoro-2-methoxy-4-(4-methylsulfanylpiperidin-1-yl)aniline has a molecular weight of 270.37 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methoxy-4-(4-methylsulfanylpiperidin-1-yl)aniline is sourced from PubChem (CID 114236644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).