trifluoro-[3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide

C11H16BF3N3O2- — CID 106746476

IUPACtrifluoro-[3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide
SMILESC=C(Cn1ncc(N(C)CCOC)cc1=O)[B-](F)(F)F
InChIInChI=1S/C11H16BF3N3O2/c1-9(12(13,14)15)8-18-11(19)6-10(7-16-18)17(2)4-5-20-3/h6-7H,1,4-5,8H2,2-3H3/q-1
InChIKeyLNKJEXSPWOVRER-UHFFFAOYSA-N
MW290.07 g/mol
LogP1.27
Rot. Bonds7

About trifluoro-[3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide

trifluoro-[3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide (PubChem CID 106746476) has the molecular formula C11H16BF3N3O2- and a molecular weight of 290.07 g/mol. Its IUPAC name is trifluoro-[3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide.

Molecular Properties

Compound Nametrifluoro-[3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide
PubChem CID106746476
Molecular FormulaC11H16BF3N3O2-
Molecular Weight290.07 g/mol
Exact Mass290.13
IUPAC Nametrifluoro-[3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide
SMILESC=C(Cn1ncc(N(C)CCOC)cc1=O)[B-](F)(F)F
InChIInChI=1S/C11H16BF3N3O2/c1-9(12(13,14)15)8-18-11(19)6-10(7-16-18)17(2)4-5-20-3/h6-7H,1,4-5,8H2,2-3H3/q-1
InChIKeyLNKJEXSPWOVRER-UHFFFAOYSA-N
XLogP1.27
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.07
LogP ≤ 51.27
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

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
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
Ethyl 2-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-fluoroacetate
CID 113579338
Ethyl 2-[4-(diethylamino)-6-oxopyridazin-1-yl]-2-fluoroacetate
CID 113579346
Trifluoro-[3-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide
CID 113872707
Trifluoro-[(4-morpholin-4-yl-6-oxopyridazin-1-yl)methyl]boranuide
CID 114398753
Trifluoro-[[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]boranuide
CID 114398760
[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-[3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide?
The IUPAC name of trifluoro-[3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide (CID 106746476) is trifluoro-[3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide.
What is the SMILES notation for trifluoro-[3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide?
The canonical SMILES for trifluoro-[3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide is C=C(Cn1ncc(N(C)CCOC)cc1=O)[B-](F)(F)F.
What is the InChIKey of trifluoro-[3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide?
The InChIKey is LNKJEXSPWOVRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BF3N3O2/c1-9(12(13,14)15)8-18-11(19)6-10(7-16-18)17(2)4-5-20-3/h6-7H,1,4-5,8H2,2-3H3/q-1.
What are the key properties of trifluoro-[3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide?
trifluoro-[3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide has a molecular weight of 290.07 g/mol, XLogP of 1.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl]boranuide is sourced from PubChem (CID 106746476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).