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

C12H17BF2N2O2S — CID 91886713

IUPACdifluoro-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]borane
SMILESCS(=O)(=O)N1CCN(Cc2ccc(B(F)F)cc2)CC1
InChIInChI=1S/C12H17BF2N2O2S/c1-20(18,19)17-8-6-16(7-9-17)10-11-2-4-12(5-3-11)13(14)15/h2-5H,6-10H2,1H3
InChIKeyCEIGZXFOWATADL-UHFFFAOYSA-N
MW302.15 g/mol
LogP0.40
Rot. Bonds4

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

difluoro-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]borane (PubChem CID 91886713) has the molecular formula C12H17BF2N2O2S and a molecular weight of 302.15 g/mol. Its IUPAC name is difluoro-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]borane.

Molecular Properties

Compound Namedifluoro-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]borane
PubChem CID91886713
Molecular FormulaC12H17BF2N2O2S
Molecular Weight302.15 g/mol
Exact Mass302.11
IUPAC Namedifluoro-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]borane
SMILESCS(=O)(=O)N1CCN(Cc2ccc(B(F)F)cc2)CC1
InChIInChI=1S/C12H17BF2N2O2S/c1-20(18,19)17-8-6-16(7-9-17)10-11-2-4-12(5-3-11)13(14)15/h2-5H,6-10H2,1H3
InChIKeyCEIGZXFOWATADL-UHFFFAOYSA-N
XLogP0.40
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.15
LogP ≤ 50.40
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-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine
CID 4767728
methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate
CID 27128637
1-[(4-ethoxyphenyl)methyl]-4-methylsulfonylpiperazine
CID 2881274
1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine
CID 35150863
N-methyl-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]ethanamine
CID 105347634
1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid
CID 17366075
1-[(3-ethylphenyl)methyl]-4-methylsulfonylpiperazine
CID 118549589
4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzohydrazide
CID 63572108
1-[(4-ethylphenyl)methyl]-4-ethylsulfonylpiperazine
CID 770584
N-ethyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43918377
(4-methylpiperazin-1-yl)-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanone
CID 43924483
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-propylbenzamide
CID 43924194

Frequently Asked Questions

What is the IUPAC name of difluoro-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]borane?
The IUPAC name of difluoro-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]borane (CID 91886713) is difluoro-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]borane.
What is the SMILES notation for difluoro-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]borane?
The canonical SMILES for difluoro-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]borane is CS(=O)(=O)N1CCN(Cc2ccc(B(F)F)cc2)CC1.
What is the InChIKey of difluoro-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]borane?
The InChIKey is CEIGZXFOWATADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BF2N2O2S/c1-20(18,19)17-8-6-16(7-9-17)10-11-2-4-12(5-3-11)13(14)15/h2-5H,6-10H2,1H3.
What are the key properties of difluoro-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]borane?
difluoro-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]borane has a molecular weight of 302.15 g/mol, XLogP of 0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]borane is sourced from PubChem (CID 91886713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).