trifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide

C5H12BF3NO2S- — CID 79858328

IUPACtrifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide
SMILESCN(CCS(C)(=O)=O)C[B-](F)(F)F
InChIInChI=1S/C5H12BF3NO2S/c1-10(5-6(7,8)9)3-4-13(2,11)12/h3-5H2,1-2H3/q-1
InChIKeySXNVJSBQBGUNFO-UHFFFAOYSA-N
MW218.03 g/mol
LogP0.35
Rot. Bonds5

About trifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide

trifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide (PubChem CID 79858328) has the molecular formula C5H12BF3NO2S- and a molecular weight of 218.03 g/mol. Its IUPAC name is trifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide
PubChem CID79858328
Molecular FormulaC5H12BF3NO2S-
Molecular Weight218.03 g/mol
Exact Mass218.06
IUPAC Nametrifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide
SMILESCN(CCS(C)(=O)=O)C[B-](F)(F)F
InChIInChI=1S/C5H12BF3NO2S/c1-10(5-6(7,8)9)3-4-13(2,11)12/h3-5H2,1-2H3/q-1
InChIKeySXNVJSBQBGUNFO-UHFFFAOYSA-N
XLogP0.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.03
LogP ≤ 50.35
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

N,N-dimethyl-2-methylsulphonylethylamine
CID 2817340
(1,1-Dioxo-1,4-thiazinan-4-yl)methyl-difluoroborane
CID 140833465
(1,1-Dioxo-1,4-thiazinan-4-yl)methyl-trifluoroboranuide
CID 63702790
Potassium trifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide
CID 79858327

Frequently Asked Questions

What is the IUPAC name of trifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide?
The IUPAC name of trifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide (CID 79858328) is trifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide.
What is the SMILES notation for trifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide?
The canonical SMILES for trifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide is CN(CCS(C)(=O)=O)C[B-](F)(F)F.
What is the InChIKey of trifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide?
The InChIKey is SXNVJSBQBGUNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12BF3NO2S/c1-10(5-6(7,8)9)3-4-13(2,11)12/h3-5H2,1-2H3/q-1.
What are the key properties of trifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide?
trifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide has a molecular weight of 218.03 g/mol, XLogP of 0.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[[methyl(2-methylsulfonylethyl)amino]methyl]boranuide is sourced from PubChem (CID 79858328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).