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

C8H16BF3NS- — CID 106746230

IUPACtrifluoro-[3-[methyl(1-methylsulfanylpropan-2-yl)amino]prop-1-en-2-yl]boranuide
SMILESC=C(CN(C)C(C)CSC)[B-](F)(F)F
InChIInChI=1S/C8H16BF3NS/c1-7(9(10,11)12)5-13(3)8(2)6-14-4/h8H,1,5-6H2,2-4H3/q-1
InChIKeyZIWFSUFLCHTIRJ-UHFFFAOYSA-N
MW226.10 g/mol
LogP2.61
Rot. Bonds6

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

trifluoro-[3-[methyl(1-methylsulfanylpropan-2-yl)amino]prop-1-en-2-yl]boranuide (PubChem CID 106746230) has the molecular formula C8H16BF3NS- and a molecular weight of 226.10 g/mol. Its IUPAC name is trifluoro-[3-[methyl(1-methylsulfanylpropan-2-yl)amino]prop-1-en-2-yl]boranuide.

Molecular Properties

Compound Nametrifluoro-[3-[methyl(1-methylsulfanylpropan-2-yl)amino]prop-1-en-2-yl]boranuide
PubChem CID106746230
Molecular FormulaC8H16BF3NS-
Molecular Weight226.10 g/mol
Exact Mass226.11
IUPAC Nametrifluoro-[3-[methyl(1-methylsulfanylpropan-2-yl)amino]prop-1-en-2-yl]boranuide
SMILESC=C(CN(C)C(C)CSC)[B-](F)(F)F
InChIInChI=1S/C8H16BF3NS/c1-7(9(10,11)12)5-13(3)8(2)6-14-4/h8H,1,5-6H2,2-4H3/q-1
InChIKeyZIWFSUFLCHTIRJ-UHFFFAOYSA-N
XLogP2.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.10
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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(1-methylsulfanylpropan-2-yl)amino]prop-1-en-2-yl]boranuide?
The IUPAC name of trifluoro-[3-[methyl(1-methylsulfanylpropan-2-yl)amino]prop-1-en-2-yl]boranuide (CID 106746230) is trifluoro-[3-[methyl(1-methylsulfanylpropan-2-yl)amino]prop-1-en-2-yl]boranuide.
What is the SMILES notation for trifluoro-[3-[methyl(1-methylsulfanylpropan-2-yl)amino]prop-1-en-2-yl]boranuide?
The canonical SMILES for trifluoro-[3-[methyl(1-methylsulfanylpropan-2-yl)amino]prop-1-en-2-yl]boranuide is C=C(CN(C)C(C)CSC)[B-](F)(F)F.
What is the InChIKey of trifluoro-[3-[methyl(1-methylsulfanylpropan-2-yl)amino]prop-1-en-2-yl]boranuide?
The InChIKey is ZIWFSUFLCHTIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BF3NS/c1-7(9(10,11)12)5-13(3)8(2)6-14-4/h8H,1,5-6H2,2-4H3/q-1.
What are the key properties of trifluoro-[3-[methyl(1-methylsulfanylpropan-2-yl)amino]prop-1-en-2-yl]boranuide?
trifluoro-[3-[methyl(1-methylsulfanylpropan-2-yl)amino]prop-1-en-2-yl]boranuide has a molecular weight of 226.10 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[3-[methyl(1-methylsulfanylpropan-2-yl)amino]prop-1-en-2-yl]boranuide is sourced from PubChem (CID 106746230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).