2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one

C16H13ClF4N2O2 — CID 22898321

IUPAC2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one
SMILESC=C(C)COc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C16H13ClF4N2O2/c1-8(2)7-25-14-5-13(12(18)4-11(14)17)23-15(24)9(3)10(6-22-23)16(19,20)21/h4-6H,1,7H2,2-3H3
InChIKeyIELRBSBCDACPMA-UHFFFAOYSA-N
MW376.74 g/mol
LogP4.31
Rot. Bonds4

About 2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one

2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one (PubChem CID 22898321) has the molecular formula C16H13ClF4N2O2 and a molecular weight of 376.74 g/mol. Its IUPAC name is 2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one
PubChem CID22898321
Molecular FormulaC16H13ClF4N2O2
Molecular Weight376.74 g/mol
Exact Mass376.06
IUPAC Name2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one
SMILESC=C(C)COc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C16H13ClF4N2O2/c1-8(2)7-25-14-5-13(12(18)4-11(14)17)23-15(24)9(3)10(6-22-23)16(19,20)21/h4-6H,1,7H2,2-3H3
InChIKeyIELRBSBCDACPMA-UHFFFAOYSA-N
XLogP4.31
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.74
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one (CID 22898321) is 2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one is C=C(C)COc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl.
What is the InChIKey of 2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one?
The InChIKey is IELRBSBCDACPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF4N2O2/c1-8(2)7-25-14-5-13(12(18)4-11(14)17)23-15(24)9(3)10(6-22-23)16(19,20)21/h4-6H,1,7H2,2-3H3.
What are the key properties of 2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one?
2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one has a molecular weight of 376.74 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 22898321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).