1,1-difluoroethane;4-(2-ethyl-4-hydroxyphenyl)-5-hydroperoxy-6-methoxy-2-methylpyridazin-3-one

C16H20F2N2O5 — CID 144677375

IUPAC1,1-difluoroethane;4-(2-ethyl-4-hydroxyphenyl)-5-hydroperoxy-6-methoxy-2-methylpyridazin-3-one
SMILESCC(F)F.CCc1cc(O)ccc1-c1c(OO)c(OC)nn(C)c1=O
InChIInChI=1S/C14H16N2O5.C2H4F2/c1-4-8-7-9(17)5-6-10(8)11-12(21-19)13(20-3)15-16(2)14(11)18;1-2(3)4/h5-7,17,19H,4H2,1-3H3;2H,1H3
InChIKeyOQONBAAILZGAKR-UHFFFAOYSA-N
MW358.34 g/mol
LogP2.85
Rot. Bonds4

About 1,1-difluoroethane;4-(2-ethyl-4-hydroxyphenyl)-5-hydroperoxy-6-methoxy-2-methylpyridazin-3-one

1,1-difluoroethane;4-(2-ethyl-4-hydroxyphenyl)-5-hydroperoxy-6-methoxy-2-methylpyridazin-3-one (PubChem CID 144677375) has the molecular formula C16H20F2N2O5 and a molecular weight of 358.34 g/mol. Its IUPAC name is 1,1-difluoroethane;4-(2-ethyl-4-hydroxyphenyl)-5-hydroperoxy-6-methoxy-2-methylpyridazin-3-one.

Molecular Properties

Compound Name1,1-difluoroethane;4-(2-ethyl-4-hydroxyphenyl)-5-hydroperoxy-6-methoxy-2-methylpyridazin-3-one
PubChem CID144677375
Molecular FormulaC16H20F2N2O5
Molecular Weight358.34 g/mol
Exact Mass358.13
IUPAC Name1,1-difluoroethane;4-(2-ethyl-4-hydroxyphenyl)-5-hydroperoxy-6-methoxy-2-methylpyridazin-3-one
SMILESCC(F)F.CCc1cc(O)ccc1-c1c(OO)c(OC)nn(C)c1=O
InChIInChI=1S/C14H16N2O5.C2H4F2/c1-4-8-7-9(17)5-6-10(8)11-12(21-19)13(20-3)15-16(2)14(11)18;1-2(3)4/h5-7,17,19H,4H2,1-3H3;2H,1H3
InChIKeyOQONBAAILZGAKR-UHFFFAOYSA-N
XLogP2.85
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoroethane;4-(2-ethyl-4-hydroxyphenyl)-5-hydroperoxy-6-methoxy-2-methylpyridazin-3-one?
The IUPAC name of 1,1-difluoroethane;4-(2-ethyl-4-hydroxyphenyl)-5-hydroperoxy-6-methoxy-2-methylpyridazin-3-one (CID 144677375) is 1,1-difluoroethane;4-(2-ethyl-4-hydroxyphenyl)-5-hydroperoxy-6-methoxy-2-methylpyridazin-3-one.
What is the SMILES notation for 1,1-difluoroethane;4-(2-ethyl-4-hydroxyphenyl)-5-hydroperoxy-6-methoxy-2-methylpyridazin-3-one?
The canonical SMILES for 1,1-difluoroethane;4-(2-ethyl-4-hydroxyphenyl)-5-hydroperoxy-6-methoxy-2-methylpyridazin-3-one is CC(F)F.CCc1cc(O)ccc1-c1c(OO)c(OC)nn(C)c1=O.
What is the InChIKey of 1,1-difluoroethane;4-(2-ethyl-4-hydroxyphenyl)-5-hydroperoxy-6-methoxy-2-methylpyridazin-3-one?
The InChIKey is OQONBAAILZGAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5.C2H4F2/c1-4-8-7-9(17)5-6-10(8)11-12(21-19)13(20-3)15-16(2)14(11)18;1-2(3)4/h5-7,17,19H,4H2,1-3H3;2H,1H3.
What are the key properties of 1,1-difluoroethane;4-(2-ethyl-4-hydroxyphenyl)-5-hydroperoxy-6-methoxy-2-methylpyridazin-3-one?
1,1-difluoroethane;4-(2-ethyl-4-hydroxyphenyl)-5-hydroperoxy-6-methoxy-2-methylpyridazin-3-one has a molecular weight of 358.34 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoroethane;4-(2-ethyl-4-hydroxyphenyl)-5-hydroperoxy-6-methoxy-2-methylpyridazin-3-one is sourced from PubChem (CID 144677375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).