trifluoro-[[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]methyl]boranuide

C6H4BF6N2O- — CID 164645173

IUPACtrifluoro-[[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]methyl]boranuide
SMILESO=c1cc(C(F)(F)F)cnn1C[B-](F)(F)F
InChIInChI=1S/C6H4BF6N2O/c8-6(9,10)4-1-5(16)15(14-2-4)3-7(11,12)13/h1-2H,3H2/q-1
InChIKeyDYUXSFWTFZGWQL-UHFFFAOYSA-N
MW244.91 g/mol
LogP1.65
Rot. Bonds2

About trifluoro-[[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]methyl]boranuide

trifluoro-[[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]methyl]boranuide (PubChem CID 164645173) has the molecular formula C6H4BF6N2O- and a molecular weight of 244.91 g/mol. Its IUPAC name is trifluoro-[[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]methyl]boranuide
PubChem CID164645173
Molecular FormulaC6H4BF6N2O-
Molecular Weight244.91 g/mol
Exact Mass245.03
IUPAC Nametrifluoro-[[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]methyl]boranuide
SMILESO=c1cc(C(F)(F)F)cnn1C[B-](F)(F)F
InChIInChI=1S/C6H4BF6N2O/c8-6(9,10)4-1-5(16)15(14-2-4)3-7(11,12)13/h1-2H,3H2/q-1
InChIKeyDYUXSFWTFZGWQL-UHFFFAOYSA-N
XLogP1.65
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.91
LogP ≤ 51.65
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

2-Methyl-5-(trifluoromethyl)pyridazin-3-one
CID 22508455
Trifluoro-[(4-methyl-6-oxopyridazin-1-yl)methyl]boranuide
CID 106549182
Trifluoro-[3-(4-methyl-6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide
CID 106746486
2-(2,2-Difluoroethyl)-5-methylpyridazin-3-one
CID 130636814
Potassium trifluoro({[6-oxo-4-(trifluoromethyl)-1,6-dihydropyridazin-1-yl]methyl})boranuide
CID 164645172
Potassium trifluoro-[(4-methyl-6-oxopyridazin-1-yl)methyl]boranuide
CID 106549181
Potassium trifluoro-[3-(4-methyl-6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide
CID 106746485

Frequently Asked Questions

What is the IUPAC name of trifluoro-[[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]methyl]boranuide?
The IUPAC name of trifluoro-[[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]methyl]boranuide (CID 164645173) is trifluoro-[[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]methyl]boranuide.
What is the SMILES notation for trifluoro-[[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]methyl]boranuide?
The canonical SMILES for trifluoro-[[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]methyl]boranuide is O=c1cc(C(F)(F)F)cnn1C[B-](F)(F)F.
What is the InChIKey of trifluoro-[[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]methyl]boranuide?
The InChIKey is DYUXSFWTFZGWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BF6N2O/c8-6(9,10)4-1-5(16)15(14-2-4)3-7(11,12)13/h1-2H,3H2/q-1.
What are the key properties of trifluoro-[[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]methyl]boranuide?
trifluoro-[[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]methyl]boranuide has a molecular weight of 244.91 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]methyl]boranuide is sourced from PubChem (CID 164645173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).