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

C9H18BF3NS- — CID 106746228

IUPACtrifluoro-[3-[methyl(1-methylsulfanylbutan-2-yl)amino]prop-1-en-2-yl]boranuide
SMILESC=C(CN(C)C(CC)CSC)[B-](F)(F)F
InChIInChI=1S/C9H18BF3NS/c1-5-9(7-15-4)14(3)6-8(2)10(11,12)13/h9H,2,5-7H2,1,3-4H3/q-1
InChIKeyVTLJLIDIWQXRFL-UHFFFAOYSA-N
MW240.12 g/mol
LogP3.00
Rot. Bonds7

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

trifluoro-[3-[methyl(1-methylsulfanylbutan-2-yl)amino]prop-1-en-2-yl]boranuide (PubChem CID 106746228) has the molecular formula C9H18BF3NS- and a molecular weight of 240.12 g/mol. Its IUPAC name is trifluoro-[3-[methyl(1-methylsulfanylbutan-2-yl)amino]prop-1-en-2-yl]boranuide.

Molecular Properties

Compound Nametrifluoro-[3-[methyl(1-methylsulfanylbutan-2-yl)amino]prop-1-en-2-yl]boranuide
PubChem CID106746228
Molecular FormulaC9H18BF3NS-
Molecular Weight240.12 g/mol
Exact Mass240.12
IUPAC Nametrifluoro-[3-[methyl(1-methylsulfanylbutan-2-yl)amino]prop-1-en-2-yl]boranuide
SMILESC=C(CN(C)C(CC)CSC)[B-](F)(F)F
InChIInChI=1S/C9H18BF3NS/c1-5-9(7-15-4)14(3)6-8(2)10(11,12)13/h9H,2,5-7H2,1,3-4H3/q-1
InChIKeyVTLJLIDIWQXRFL-UHFFFAOYSA-N
XLogP3.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.12
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[butan-2-yl(methyl)amino]prop-1-en-2-yl-trifluoroboranuide
CID 106745676
N-[2-(chloromethyl)prop-2-enyl]-N-methyl-1-methylsulfanylbutan-2-amine
CID 103067950
2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]prop-2-ene-1-thiol
CID 103073536
potassium trifluoro-[3-[methyl(pentan-2-yl)amino]prop-1-en-2-yl]boranuide
CID 106745749
N-tert-butyl-N'-methyl-2-methylidene-N'-(1-methylsulfanylbutan-2-yl)propane-1,3-diamine
CID 103071191
potassium trifluoro-[3-[1-methoxypropan-2-yl(methyl)amino]prop-1-en-2-yl]boranuide
CID 106745789
2-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]butan-1-ol
CID 112665129
3-bromo-N,2,2-trimethyl-N-(1-methylsulfanylbutan-2-yl)propan-1-amine
CID 112663720
1-(3-fluorophenyl)-2-[methyl(1-methylsulfanylbutan-2-yl)amino]ethanone
CID 112662027
2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoic acid
CID 112661509
trifluoro-[3-[propan-2-yl(propyl)amino]prop-1-en-2-yl]boranuide
CID 106745698
3-methyl-1-[methyl(1-methylsulfanylpropan-2-yl)amino]pentan-2-one
CID 112662186

Frequently Asked Questions

What is the IUPAC name of trifluoro-[3-[methyl(1-methylsulfanylbutan-2-yl)amino]prop-1-en-2-yl]boranuide?
The IUPAC name of trifluoro-[3-[methyl(1-methylsulfanylbutan-2-yl)amino]prop-1-en-2-yl]boranuide (CID 106746228) is trifluoro-[3-[methyl(1-methylsulfanylbutan-2-yl)amino]prop-1-en-2-yl]boranuide.
What is the SMILES notation for trifluoro-[3-[methyl(1-methylsulfanylbutan-2-yl)amino]prop-1-en-2-yl]boranuide?
The canonical SMILES for trifluoro-[3-[methyl(1-methylsulfanylbutan-2-yl)amino]prop-1-en-2-yl]boranuide is C=C(CN(C)C(CC)CSC)[B-](F)(F)F.
What is the InChIKey of trifluoro-[3-[methyl(1-methylsulfanylbutan-2-yl)amino]prop-1-en-2-yl]boranuide?
The InChIKey is VTLJLIDIWQXRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BF3NS/c1-5-9(7-15-4)14(3)6-8(2)10(11,12)13/h9H,2,5-7H2,1,3-4H3/q-1.
What are the key properties of trifluoro-[3-[methyl(1-methylsulfanylbutan-2-yl)amino]prop-1-en-2-yl]boranuide?
trifluoro-[3-[methyl(1-methylsulfanylbutan-2-yl)amino]prop-1-en-2-yl]boranuide has a molecular weight of 240.12 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[3-[methyl(1-methylsulfanylbutan-2-yl)amino]prop-1-en-2-yl]boranuide is sourced from PubChem (CID 106746228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).