2-[(6-bromopyridazin-3-yl)oxymethyl]-4-methyloxan-3-ol;propane;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite

C20H26BrF4N3O4 — CID 171558789

IUPAC2-[(6-bromopyridazin-3-yl)oxymethyl]-4-methyloxan-3-ol;propane;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
SMILESCC1CCOC(COc2ccc(Br)nn2)C1O.CCC.FOc1cccc(C(F)(F)F)n1
InChIInChI=1S/C11H15BrN2O3.C6H3F4NO.C3H8/c1-7-4-5-16-8(11(7)15)6-17-10-3-2-9(12)13-14-10;7-6(8,9)4-2-1-3-5(11-4)12-10;1-3-2/h2-3,7-8,11,15H,4-6H2,1H3;1-3H;3H2,1-2H3
InChIKeyHRIGOTVEVYSMCL-UHFFFAOYSA-N
MW528.34 g/mol
LogP5.18
Rot. Bonds4

About 2-[(6-bromopyridazin-3-yl)oxymethyl]-4-methyloxan-3-ol;propane;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite

2-[(6-bromopyridazin-3-yl)oxymethyl]-4-methyloxan-3-ol;propane;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite (PubChem CID 171558789) has the molecular formula C20H26BrF4N3O4 and a molecular weight of 528.34 g/mol. Its IUPAC name is 2-[(6-bromopyridazin-3-yl)oxymethyl]-4-methyloxan-3-ol;propane;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite.

Molecular Properties

Compound Name2-[(6-bromopyridazin-3-yl)oxymethyl]-4-methyloxan-3-ol;propane;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
PubChem CID171558789
Molecular FormulaC20H26BrF4N3O4
Molecular Weight528.34 g/mol
Exact Mass527.10
IUPAC Name2-[(6-bromopyridazin-3-yl)oxymethyl]-4-methyloxan-3-ol;propane;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
SMILESCC1CCOC(COc2ccc(Br)nn2)C1O.CCC.FOc1cccc(C(F)(F)F)n1
InChIInChI=1S/C11H15BrN2O3.C6H3F4NO.C3H8/c1-7-4-5-16-8(11(7)15)6-17-10-3-2-9(12)13-14-10;7-6(8,9)4-2-1-3-5(11-4)12-10;1-3-2/h2-3,7-8,11,15H,4-6H2,1H3;1-3H;3H2,1-2H3
InChIKeyHRIGOTVEVYSMCL-UHFFFAOYSA-N
XLogP5.18
TPSA86.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.34
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]-6-bromopyridazine
CID 171556624
(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
(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
3-[[(3aS,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]-6-bromopyridazine
CID 171558112
(2R,3R,4S,5R,6R)-6-[(6-ethynylpyridazin-3-yl)oxymethyl]-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171558253
3-Methoxypyridazine;2-propan-2-yloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 178008329
(2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyridazin-3-yl]oxymethyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 178008423

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromopyridazin-3-yl)oxymethyl]-4-methyloxan-3-ol;propane;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The IUPAC name of 2-[(6-bromopyridazin-3-yl)oxymethyl]-4-methyloxan-3-ol;propane;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite (CID 171558789) is 2-[(6-bromopyridazin-3-yl)oxymethyl]-4-methyloxan-3-ol;propane;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite.
What is the SMILES notation for 2-[(6-bromopyridazin-3-yl)oxymethyl]-4-methyloxan-3-ol;propane;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The canonical SMILES for 2-[(6-bromopyridazin-3-yl)oxymethyl]-4-methyloxan-3-ol;propane;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite is CC1CCOC(COc2ccc(Br)nn2)C1O.CCC.FOc1cccc(C(F)(F)F)n1.
What is the InChIKey of 2-[(6-bromopyridazin-3-yl)oxymethyl]-4-methyloxan-3-ol;propane;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The InChIKey is HRIGOTVEVYSMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3.C6H3F4NO.C3H8/c1-7-4-5-16-8(11(7)15)6-17-10-3-2-9(12)13-14-10;7-6(8,9)4-2-1-3-5(11-4)12-10;1-3-2/h2-3,7-8,11,15H,4-6H2,1H3;1-3H;3H2,1-2H3.
What are the key properties of 2-[(6-bromopyridazin-3-yl)oxymethyl]-4-methyloxan-3-ol;propane;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
2-[(6-bromopyridazin-3-yl)oxymethyl]-4-methyloxan-3-ol;propane;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite has a molecular weight of 528.34 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromopyridazin-3-yl)oxymethyl]-4-methyloxan-3-ol;propane;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite is sourced from PubChem (CID 171558789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).