1-(3,3-difluorobutylsulfonyl)-4-methylpiperazine

C9H18F2N2O2S — CID 71263339

IUPAC1-(3,3-difluorobutylsulfonyl)-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)CCC(C)(F)F)CC1
InChIInChI=1S/C9H18F2N2O2S/c1-9(10,11)3-8-16(14,15)13-6-4-12(2)5-7-13/h3-8H2,1-2H3
InChIKeyZJTBODHAFZXYNE-UHFFFAOYSA-N
MW256.32 g/mol
LogP0.61
Rot. Bonds4

About 1-(3,3-difluorobutylsulfonyl)-4-methylpiperazine

1-(3,3-difluorobutylsulfonyl)-4-methylpiperazine (PubChem CID 71263339) has the molecular formula C9H18F2N2O2S and a molecular weight of 256.32 g/mol. Its IUPAC name is 1-(3,3-difluorobutylsulfonyl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(3,3-difluorobutylsulfonyl)-4-methylpiperazine
PubChem CID71263339
Molecular FormulaC9H18F2N2O2S
Molecular Weight256.32 g/mol
Exact Mass256.11
IUPAC Name1-(3,3-difluorobutylsulfonyl)-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)CCC(C)(F)F)CC1
InChIInChI=1S/C9H18F2N2O2S/c1-9(10,11)3-8-16(14,15)13-6-4-12(2)5-7-13/h3-8H2,1-2H3
InChIKeyZJTBODHAFZXYNE-UHFFFAOYSA-N
XLogP0.61
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorobutylsulfonyl)-4-methylpiperazine?
The IUPAC name of 1-(3,3-difluorobutylsulfonyl)-4-methylpiperazine (CID 71263339) is 1-(3,3-difluorobutylsulfonyl)-4-methylpiperazine.
What is the SMILES notation for 1-(3,3-difluorobutylsulfonyl)-4-methylpiperazine?
The canonical SMILES for 1-(3,3-difluorobutylsulfonyl)-4-methylpiperazine is CN1CCN(S(=O)(=O)CCC(C)(F)F)CC1.
What is the InChIKey of 1-(3,3-difluorobutylsulfonyl)-4-methylpiperazine?
The InChIKey is ZJTBODHAFZXYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F2N2O2S/c1-9(10,11)3-8-16(14,15)13-6-4-12(2)5-7-13/h3-8H2,1-2H3.
What are the key properties of 1-(3,3-difluorobutylsulfonyl)-4-methylpiperazine?
1-(3,3-difluorobutylsulfonyl)-4-methylpiperazine has a molecular weight of 256.32 g/mol, XLogP of 0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorobutylsulfonyl)-4-methylpiperazine is sourced from PubChem (CID 71263339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).