trifluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]boranuide

C6H13BF3N2O2S- — CID 63702800

IUPACtrifluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]boranuide
SMILESCS(=O)(=O)N1CCN(C[B-](F)(F)F)CC1
InChIInChI=1S/C6H13BF3N2O2S/c1-15(13,14)12-4-2-11(3-5-12)6-7(8,9)10/h2-6H2,1H3/q-1
InChIKeyJTVSVBMYJKKWQK-UHFFFAOYSA-N
MW245.05 g/mol
LogP-0.05
Rot. Bonds3

About trifluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]boranuide

trifluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]boranuide (PubChem CID 63702800) has the molecular formula C6H13BF3N2O2S- and a molecular weight of 245.05 g/mol. Its IUPAC name is trifluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]boranuide
PubChem CID63702800
Molecular FormulaC6H13BF3N2O2S-
Molecular Weight245.05 g/mol
Exact Mass245.07
IUPAC Nametrifluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]boranuide
SMILESCS(=O)(=O)N1CCN(C[B-](F)(F)F)CC1
InChIInChI=1S/C6H13BF3N2O2S/c1-15(13,14)12-4-2-11(3-5-12)6-7(8,9)10/h2-6H2,1H3/q-1
InChIKeyJTVSVBMYJKKWQK-UHFFFAOYSA-N
XLogP-0.05
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.05
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trifluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
Difluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]borane
CID 140808057
1-(Fluoromethyl)-4-methylsulfonylpiperazine
CID 141057932
1-Ethyl-4-(trifluoromethylsulfonyl)piperazine
CID 178658167
1-(Difluoromethylsulfonyl)-4-methylpiperazine
CID 62735177
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 trifluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]boranuide?
The IUPAC name of trifluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]boranuide (CID 63702800) is trifluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]boranuide.
What is the SMILES notation for trifluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]boranuide?
The canonical SMILES for trifluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]boranuide is CS(=O)(=O)N1CCN(C[B-](F)(F)F)CC1.
What is the InChIKey of trifluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]boranuide?
The InChIKey is JTVSVBMYJKKWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BF3N2O2S/c1-15(13,14)12-4-2-11(3-5-12)6-7(8,9)10/h2-6H2,1H3/q-1.
What are the key properties of trifluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]boranuide?
trifluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]boranuide has a molecular weight of 245.05 g/mol, XLogP of -0.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(4-methylsulfonylpiperazin-1-yl)methyl]boranuide is sourced from PubChem (CID 63702800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).