2-(pyridazin-4-yloxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite

C16H17F4N3O5 — CID 171557638

IUPAC2-(pyridazin-4-yloxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
SMILESFOc1cccc(C(F)(F)F)n1.OC1CCOC(COc2ccnnc2)C1O
InChIInChI=1S/C10H14N2O4.C6H3F4NO/c13-8-2-4-15-9(10(8)14)6-16-7-1-3-11-12-5-7;7-6(8,9)4-2-1-3-5(11-4)12-10/h1,3,5,8-10,13-14H,2,4,6H2;1-3H
InChIKeyVVLYRZVJKUWHCY-UHFFFAOYSA-N
MW407.32 g/mol
LogP1.73
Rot. Bonds4

About 2-(pyridazin-4-yloxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite

2-(pyridazin-4-yloxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite (PubChem CID 171557638) has the molecular formula C16H17F4N3O5 and a molecular weight of 407.32 g/mol. Its IUPAC name is 2-(pyridazin-4-yloxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite.

Molecular Properties

Compound Name2-(pyridazin-4-yloxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
PubChem CID171557638
Molecular FormulaC16H17F4N3O5
Molecular Weight407.32 g/mol
Exact Mass407.11
IUPAC Name2-(pyridazin-4-yloxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
SMILESFOc1cccc(C(F)(F)F)n1.OC1CCOC(COc2ccnnc2)C1O
InChIInChI=1S/C10H14N2O4.C6H3F4NO/c13-8-2-4-15-9(10(8)14)6-16-7-1-3-11-12-5-7;7-6(8,9)4-2-1-3-5(11-4)12-10/h1,3,5,8-10,13-14H,2,4,6H2;1-3H
InChIKeyVVLYRZVJKUWHCY-UHFFFAOYSA-N
XLogP1.73
TPSA106.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-Methoxy-3-[6-(trifluoromethyl)pyridin-2-yl]oxypyridazine
CID 18994133
(2R,3R,4S,5S)-2-[(4-pyridazin-3-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556756
(2R,3R,4S,5S)-2-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556836
(2R,3R,4S,5R,6R)-2-methyl-6-(3-pyridazin-3-yloxyprop-1-ynyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556953
lithium;(2R,3R,4S,5S)-2-[[di(ethyl)amino]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol;2H-pyridin-2-ide
CID 171556977
(2R,3R,4S,5R,6R)-2-methyl-6-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557042
(2R,3R,4S,5S)-2-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557180
(2R,3R,4S,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557268
(2R,3R,4S,5S)-2-(pyridin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557341
(2R,3R,4S,5R,6R)-2-methyl-6-(1H-pyrazol-5-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557361
(2R,3R,4S,5R,6R)-2-methyl-6-(pyrazin-2-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557382
(2R,3R,4S,5S)-2-(pyridin-4-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557783

Frequently Asked Questions

What is the IUPAC name of 2-(pyridazin-4-yloxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The IUPAC name of 2-(pyridazin-4-yloxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite (CID 171557638) is 2-(pyridazin-4-yloxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite.
What is the SMILES notation for 2-(pyridazin-4-yloxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The canonical SMILES for 2-(pyridazin-4-yloxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite is FOc1cccc(C(F)(F)F)n1.OC1CCOC(COc2ccnnc2)C1O.
What is the InChIKey of 2-(pyridazin-4-yloxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The InChIKey is VVLYRZVJKUWHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4.C6H3F4NO/c13-8-2-4-15-9(10(8)14)6-16-7-1-3-11-12-5-7;7-6(8,9)4-2-1-3-5(11-4)12-10/h1,3,5,8-10,13-14H,2,4,6H2;1-3H.
What are the key properties of 2-(pyridazin-4-yloxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
2-(pyridazin-4-yloxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite has a molecular weight of 407.32 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridazin-4-yloxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite is sourced from PubChem (CID 171557638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).