1-tert-butyl-4-(fluoromethylsulfonyl)piperazine

C9H19FN2O2S — CID 153495835

IUPAC1-tert-butyl-4-(fluoromethylsulfonyl)piperazine
SMILESCC(C)(C)N1CCN(S(=O)(=O)CF)CC1
InChIInChI=1S/C9H19FN2O2S/c1-9(2,3)11-4-6-12(7-5-11)15(13,14)8-10/h4-8H2,1-3H3
InChIKeyPDOMAWDMPGNQNJ-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.66
Rot. Bonds2

About 1-tert-butyl-4-(fluoromethylsulfonyl)piperazine

1-tert-butyl-4-(fluoromethylsulfonyl)piperazine (PubChem CID 153495835) has the molecular formula C9H19FN2O2S and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-tert-butyl-4-(fluoromethylsulfonyl)piperazine.

Molecular Properties

Compound Name1-tert-butyl-4-(fluoromethylsulfonyl)piperazine
PubChem CID153495835
Molecular FormulaC9H19FN2O2S
Molecular Weight238.33 g/mol
Exact Mass238.12
IUPAC Name1-tert-butyl-4-(fluoromethylsulfonyl)piperazine
SMILESCC(C)(C)N1CCN(S(=O)(=O)CF)CC1
InChIInChI=1S/C9H19FN2O2S/c1-9(2,3)11-4-6-12(7-5-11)15(13,14)8-10/h4-8H2,1-3H3
InChIKeyPDOMAWDMPGNQNJ-UHFFFAOYSA-N
XLogP0.66
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(fluoromethylsulfonyl)piperazine?
The IUPAC name of 1-tert-butyl-4-(fluoromethylsulfonyl)piperazine (CID 153495835) is 1-tert-butyl-4-(fluoromethylsulfonyl)piperazine.
What is the SMILES notation for 1-tert-butyl-4-(fluoromethylsulfonyl)piperazine?
The canonical SMILES for 1-tert-butyl-4-(fluoromethylsulfonyl)piperazine is CC(C)(C)N1CCN(S(=O)(=O)CF)CC1.
What is the InChIKey of 1-tert-butyl-4-(fluoromethylsulfonyl)piperazine?
The InChIKey is PDOMAWDMPGNQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19FN2O2S/c1-9(2,3)11-4-6-12(7-5-11)15(13,14)8-10/h4-8H2,1-3H3.
What are the key properties of 1-tert-butyl-4-(fluoromethylsulfonyl)piperazine?
1-tert-butyl-4-(fluoromethylsulfonyl)piperazine has a molecular weight of 238.33 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(fluoromethylsulfonyl)piperazine is sourced from PubChem (CID 153495835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).