[5-(2-fluoro-5-methylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine

C13H19FN2S — CID 117117197

IUPAC[5-(2-fluoro-5-methylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCSc1ccc(F)c(C2CC(CN)CN2C)c1
InChIInChI=1S/C13H19FN2S/c1-16-8-9(7-15)5-13(16)11-6-10(17-2)3-4-12(11)14/h3-4,6,9,13H,5,7-8,15H2,1-2H3
InChIKeyIWHLBYQVEATXKC-UHFFFAOYSA-N
MW254.37 g/mol
LogP2.50
Rot. Bonds3

About [5-(2-fluoro-5-methylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine

[5-(2-fluoro-5-methylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117117197) has the molecular formula C13H19FN2S and a molecular weight of 254.37 g/mol. Its IUPAC name is [5-(2-fluoro-5-methylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-(2-fluoro-5-methylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117117197
Molecular FormulaC13H19FN2S
Molecular Weight254.37 g/mol
Exact Mass254.13
IUPAC Name[5-(2-fluoro-5-methylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCSc1ccc(F)c(C2CC(CN)CN2C)c1
InChIInChI=1S/C13H19FN2S/c1-16-8-9(7-15)5-13(16)11-6-10(17-2)3-4-12(11)14/h3-4,6,9,13H,5,7-8,15H2,1-2H3
InChIKeyIWHLBYQVEATXKC-UHFFFAOYSA-N
XLogP2.50
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(2-fluoro-5-methylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-(2-fluoro-5-methylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine (CID 117117197) is [5-(2-fluoro-5-methylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-(2-fluoro-5-methylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-(2-fluoro-5-methylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine is CSc1ccc(F)c(C2CC(CN)CN2C)c1.
What is the InChIKey of [5-(2-fluoro-5-methylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is IWHLBYQVEATXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2S/c1-16-8-9(7-15)5-13(16)11-6-10(17-2)3-4-12(11)14/h3-4,6,9,13H,5,7-8,15H2,1-2H3.
What are the key properties of [5-(2-fluoro-5-methylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine?
[5-(2-fluoro-5-methylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine has a molecular weight of 254.37 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-fluoro-5-methylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117117197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).