trifluoro-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]boranuide

C9H14BF3N3O2- — CID 114398760

IUPACtrifluoro-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]boranuide
SMILESCOCCN(C)c1cnn(C[B-](F)(F)F)c(=O)c1
InChIInChI=1S/C9H14BF3N3O2/c1-15(3-4-18-2)8-5-9(17)16(14-6-8)7-10(11,12)13/h5-6H,3-4,7H2,1-2H3/q-1
InChIKeyJFAQKMBDICFVMJ-UHFFFAOYSA-N
MW264.04 g/mol
LogP0.71
Rot. Bonds6

About trifluoro-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]boranuide

trifluoro-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]boranuide (PubChem CID 114398760) has the molecular formula C9H14BF3N3O2- and a molecular weight of 264.04 g/mol. Its IUPAC name is trifluoro-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]boranuide
PubChem CID114398760
Molecular FormulaC9H14BF3N3O2-
Molecular Weight264.04 g/mol
Exact Mass264.11
IUPAC Nametrifluoro-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]boranuide
SMILESCOCCN(C)c1cnn(C[B-](F)(F)F)c(=O)c1
InChIInChI=1S/C9H14BF3N3O2/c1-15(3-4-18-2)8-5-9(17)16(14-6-8)7-10(11,12)13/h5-6H,3-4,7H2,1-2H3/q-1
InChIKeyJFAQKMBDICFVMJ-UHFFFAOYSA-N
XLogP0.71
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.04
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-5-(morpholin-4-yl)pyridazin-3(2H)-one
CID 12473911
3-[4-(Dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide
CID 106746470
Trifluoro-[3-(4-morpholin-4-yl-6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide
CID 106746472
Trifluoro-[3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide
CID 106746476
3-[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide
CID 106746478
3-[4-(Diethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide
CID 106746480
Trifluoro-[3-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide
CID 106746482
Trifluoro-[3-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide
CID 113872707
[4-(Dimethylamino)-6-oxopyridazin-1-yl]methyl-trifluoroboranuide
CID 114398751
Trifluoro-[(4-morpholin-4-yl-6-oxopyridazin-1-yl)methyl]boranuide
CID 114398753
[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl-trifluoroboranuide
CID 114398763
[4-(Diethylamino)-6-oxopyridazin-1-yl]methyl-trifluoroboranuide
CID 114398765

Frequently Asked Questions

What is the IUPAC name of trifluoro-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]boranuide?
The IUPAC name of trifluoro-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]boranuide (CID 114398760) is trifluoro-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]boranuide.
What is the SMILES notation for trifluoro-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]boranuide?
The canonical SMILES for trifluoro-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]boranuide is COCCN(C)c1cnn(C[B-](F)(F)F)c(=O)c1.
What is the InChIKey of trifluoro-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]boranuide?
The InChIKey is JFAQKMBDICFVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BF3N3O2/c1-15(3-4-18-2)8-5-9(17)16(14-6-8)7-10(11,12)13/h5-6H,3-4,7H2,1-2H3/q-1.
What are the key properties of trifluoro-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]boranuide?
trifluoro-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]boranuide has a molecular weight of 264.04 g/mol, XLogP of 0.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]boranuide is sourced from PubChem (CID 114398760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).