1-[2-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine

C13H20FN3O2S — CID 62993795

IUPAC1-[2-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine
SMILESCC(N)c1c(F)cccc1N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H20FN3O2S/c1-10(15)13-11(14)4-3-5-12(13)16-6-8-17(9-7-16)20(2,18)19/h3-5,10H,6-9,15H2,1-2H3
InChIKeyVSKPXIGCUDDLDU-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.93
Rot. Bonds3

About 1-[2-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine

1-[2-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine (PubChem CID 62993795) has the molecular formula C13H20FN3O2S and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[2-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[2-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine
PubChem CID62993795
Molecular FormulaC13H20FN3O2S
Molecular Weight301.39 g/mol
Exact Mass301.13
IUPAC Name1-[2-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine
SMILESCC(N)c1c(F)cccc1N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H20FN3O2S/c1-10(15)13-11(14)4-3-5-12(13)16-6-8-17(9-7-16)20(2,18)19/h3-5,10H,6-9,15H2,1-2H3
InChIKeyVSKPXIGCUDDLDU-UHFFFAOYSA-N
XLogP0.93
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine?
The IUPAC name of 1-[2-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine (CID 62993795) is 1-[2-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine.
What is the SMILES notation for 1-[2-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine?
The canonical SMILES for 1-[2-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine is CC(N)c1c(F)cccc1N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-[2-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine?
The InChIKey is VSKPXIGCUDDLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2S/c1-10(15)13-11(14)4-3-5-12(13)16-6-8-17(9-7-16)20(2,18)19/h3-5,10H,6-9,15H2,1-2H3.
What are the key properties of 1-[2-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine?
1-[2-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine has a molecular weight of 301.39 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine is sourced from PubChem (CID 62993795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).