trifluoro-[3-[methyl(2-methylsulfonylethyl)amino]prop-1-en-2-yl]boranuide

C7H14BF3NO2S- — CID 106746174

IUPACtrifluoro-[3-[methyl(2-methylsulfonylethyl)amino]prop-1-en-2-yl]boranuide
SMILESC=C(CN(C)CCS(C)(=O)=O)[B-](F)(F)F
InChIInChI=1S/C7H14BF3NO2S/c1-7(8(9,10)11)6-12(2)4-5-15(3,13)14/h1,4-6H2,2-3H3/q-1
InChIKeyHVRDKLYKFRTGFP-UHFFFAOYSA-N
MW244.07 g/mol
LogP0.91
Rot. Bonds6

About trifluoro-[3-[methyl(2-methylsulfonylethyl)amino]prop-1-en-2-yl]boranuide

trifluoro-[3-[methyl(2-methylsulfonylethyl)amino]prop-1-en-2-yl]boranuide (PubChem CID 106746174) has the molecular formula C7H14BF3NO2S- and a molecular weight of 244.07 g/mol. Its IUPAC name is trifluoro-[3-[methyl(2-methylsulfonylethyl)amino]prop-1-en-2-yl]boranuide.

Molecular Properties

Compound Nametrifluoro-[3-[methyl(2-methylsulfonylethyl)amino]prop-1-en-2-yl]boranuide
PubChem CID106746174
Molecular FormulaC7H14BF3NO2S-
Molecular Weight244.07 g/mol
Exact Mass244.08
IUPAC Nametrifluoro-[3-[methyl(2-methylsulfonylethyl)amino]prop-1-en-2-yl]boranuide
SMILESC=C(CN(C)CCS(C)(=O)=O)[B-](F)(F)F
InChIInChI=1S/C7H14BF3NO2S/c1-7(8(9,10)11)6-12(2)4-5-15(3,13)14/h1,4-6H2,2-3H3/q-1
InChIKeyHVRDKLYKFRTGFP-UHFFFAOYSA-N
XLogP0.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.07
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trifluoro-[3-[methyl(2-methylsulfonylethyl)amino]prop-1-en-2-yl]boranuide?
The IUPAC name of trifluoro-[3-[methyl(2-methylsulfonylethyl)amino]prop-1-en-2-yl]boranuide (CID 106746174) is trifluoro-[3-[methyl(2-methylsulfonylethyl)amino]prop-1-en-2-yl]boranuide.
What is the SMILES notation for trifluoro-[3-[methyl(2-methylsulfonylethyl)amino]prop-1-en-2-yl]boranuide?
The canonical SMILES for trifluoro-[3-[methyl(2-methylsulfonylethyl)amino]prop-1-en-2-yl]boranuide is C=C(CN(C)CCS(C)(=O)=O)[B-](F)(F)F.
What is the InChIKey of trifluoro-[3-[methyl(2-methylsulfonylethyl)amino]prop-1-en-2-yl]boranuide?
The InChIKey is HVRDKLYKFRTGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BF3NO2S/c1-7(8(9,10)11)6-12(2)4-5-15(3,13)14/h1,4-6H2,2-3H3/q-1.
What are the key properties of trifluoro-[3-[methyl(2-methylsulfonylethyl)amino]prop-1-en-2-yl]boranuide?
trifluoro-[3-[methyl(2-methylsulfonylethyl)amino]prop-1-en-2-yl]boranuide has a molecular weight of 244.07 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[3-[methyl(2-methylsulfonylethyl)amino]prop-1-en-2-yl]boranuide is sourced from PubChem (CID 106746174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).