difluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]borane

C6H13BF2N2O2S — CID 140808057

IUPACdifluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]borane
SMILESCS(=O)(=O)N1CCN(CB(F)F)CC1
InChIInChI=1S/C6H13BF2N2O2S/c1-14(12,13)11-4-2-10(3-5-11)6-7(8)9/h2-6H2,1H3
InChIKeyQSQIGJXOQIMKAE-UHFFFAOYSA-N
MW226.06 g/mol
LogP-0.47
Rot. Bonds3

About difluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]borane

difluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]borane (PubChem CID 140808057) has the molecular formula C6H13BF2N2O2S and a molecular weight of 226.06 g/mol. Its IUPAC name is difluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]borane.

Molecular Properties

Compound Namedifluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]borane
PubChem CID140808057
Molecular FormulaC6H13BF2N2O2S
Molecular Weight226.06 g/mol
Exact Mass226.08
IUPAC Namedifluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]borane
SMILESCS(=O)(=O)N1CCN(CB(F)F)CC1
InChIInChI=1S/C6H13BF2N2O2S/c1-14(12,13)11-4-2-10(3-5-11)6-7(8)9/h2-6H2,1H3
InChIKeyQSQIGJXOQIMKAE-UHFFFAOYSA-N
XLogP-0.47
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.06
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-(Methanesulfonyl)-4-methylpiperazine
CID 817770
1-Methyl-4-(trifluoromethylsulfonyl)piperazine
CID 57970215
1-Methylsulfonyl-4-(2,2,2-trifluoroethyl)piperazine
CID 49720669
Trifluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]boranuide
CID 140686854
Difluoro-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]borane
CID 140808056
1-(Fluoromethyl)-4-methylsulfonylpiperazine
CID 141057932
1-Ethyl-4-(trifluoromethylsulfonyl)piperazine
CID 178658167
1-(Difluoromethylsulfonyl)-4-methylpiperazine
CID 62735177
Trifluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]boranuide
CID 63702800
1-(2-Fluoroethyl)-4-(methylsulfonyl)piperazine
CID 121184776
1-(Difluoromethyl)-4-(methylsulfonyl)piperazine
CID 168449158
CID 57540980
CID 57540980

Frequently Asked Questions

What is the IUPAC name of difluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]borane?
The IUPAC name of difluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]borane (CID 140808057) is difluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]borane.
What is the SMILES notation for difluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]borane?
The canonical SMILES for difluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]borane is CS(=O)(=O)N1CCN(CB(F)F)CC1.
What is the InChIKey of difluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]borane?
The InChIKey is QSQIGJXOQIMKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BF2N2O2S/c1-14(12,13)11-4-2-10(3-5-11)6-7(8)9/h2-6H2,1H3.
What are the key properties of difluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]borane?
difluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]borane has a molecular weight of 226.06 g/mol, XLogP of -0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]borane is sourced from PubChem (CID 140808057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).