1-(fluoromethyl)-4-methylsulfonylpiperazine

C6H13FN2O2S — CID 141057932

IUPAC1-(fluoromethyl)-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(CF)CC1
InChIInChI=1S/C6H13FN2O2S/c1-12(10,11)9-4-2-8(6-7)3-5-9/h2-6H2,1H3
InChIKeyPDYJXERIXCYFTA-UHFFFAOYSA-N
MW196.25 g/mol
LogP-0.51
Rot. Bonds2

About 1-(fluoromethyl)-4-methylsulfonylpiperazine

1-(fluoromethyl)-4-methylsulfonylpiperazine (PubChem CID 141057932) has the molecular formula C6H13FN2O2S and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-(fluoromethyl)-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-(fluoromethyl)-4-methylsulfonylpiperazine
PubChem CID141057932
Molecular FormulaC6H13FN2O2S
Molecular Weight196.25 g/mol
Exact Mass196.07
IUPAC Name1-(fluoromethyl)-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(CF)CC1
InChIInChI=1S/C6H13FN2O2S/c1-12(10,11)9-4-2-8(6-7)3-5-9/h2-6H2,1H3
InChIKeyPDYJXERIXCYFTA-UHFFFAOYSA-N
XLogP-0.51
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(fluoromethyl)-4-methylsulfonylpiperazine?
The IUPAC name of 1-(fluoromethyl)-4-methylsulfonylpiperazine (CID 141057932) is 1-(fluoromethyl)-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-(fluoromethyl)-4-methylsulfonylpiperazine?
The canonical SMILES for 1-(fluoromethyl)-4-methylsulfonylpiperazine is CS(=O)(=O)N1CCN(CF)CC1.
What is the InChIKey of 1-(fluoromethyl)-4-methylsulfonylpiperazine?
The InChIKey is PDYJXERIXCYFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13FN2O2S/c1-12(10,11)9-4-2-8(6-7)3-5-9/h2-6H2,1H3.
What are the key properties of 1-(fluoromethyl)-4-methylsulfonylpiperazine?
1-(fluoromethyl)-4-methylsulfonylpiperazine has a molecular weight of 196.25 g/mol, XLogP of -0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(fluoromethyl)-4-methylsulfonylpiperazine is sourced from PubChem (CID 141057932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).