[2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] methanesulfonate

C16H19F3N2O5S — CID 137378194

IUPAC[2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] methanesulfonate
SMILESCc1c(OCC(F)(F)COS(C)(=O)=O)ccc(C2=NNC(=O)CC2C)c1F
InChIInChI=1S/C16H19F3N2O5S/c1-9-6-13(22)20-21-15(9)11-4-5-12(10(2)14(11)17)25-7-16(18,19)8-26-27(3,23)24/h4-5,9H,6-8H2,1-3H3,(H,20,22)
InChIKeyCQLYTLNYFYNEGW-UHFFFAOYSA-N
MW408.40 g/mol
LogP1.98
Rot. Bonds7

About [2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] methanesulfonate

[2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] methanesulfonate (PubChem CID 137378194) has the molecular formula C16H19F3N2O5S and a molecular weight of 408.40 g/mol. Its IUPAC name is [2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] methanesulfonate.

Molecular Properties

Compound Name[2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] methanesulfonate
PubChem CID137378194
Molecular FormulaC16H19F3N2O5S
Molecular Weight408.40 g/mol
Exact Mass408.10
IUPAC Name[2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] methanesulfonate
SMILESCc1c(OCC(F)(F)COS(C)(=O)=O)ccc(C2=NNC(=O)CC2C)c1F
InChIInChI=1S/C16H19F3N2O5S/c1-9-6-13(22)20-21-15(9)11-4-5-12(10(2)14(11)17)25-7-16(18,19)8-26-27(3,23)24/h4-5,9H,6-8H2,1-3H3,(H,20,22)
InChIKeyCQLYTLNYFYNEGW-UHFFFAOYSA-N
XLogP1.98
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] methanesulfonate?
The IUPAC name of [2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] methanesulfonate (CID 137378194) is [2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] methanesulfonate.
What is the SMILES notation for [2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] methanesulfonate?
The canonical SMILES for [2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] methanesulfonate is Cc1c(OCC(F)(F)COS(C)(=O)=O)ccc(C2=NNC(=O)CC2C)c1F.
What is the InChIKey of [2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] methanesulfonate?
The InChIKey is CQLYTLNYFYNEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O5S/c1-9-6-13(22)20-21-15(9)11-4-5-12(10(2)14(11)17)25-7-16(18,19)8-26-27(3,23)24/h4-5,9H,6-8H2,1-3H3,(H,20,22).
What are the key properties of [2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] methanesulfonate?
[2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] methanesulfonate has a molecular weight of 408.40 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] methanesulfonate is sourced from PubChem (CID 137378194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).