2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one

C15H9ClF4N2O2 — CID 15510111

IUPAC2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one
SMILESC#CCOc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H9ClF4N2O2/c1-3-4-24-13-6-12(11(17)5-10(13)16)22-14(23)8(2)9(7-21-22)15(18,19)20/h1,5-7H,4H2,2H3
InChIKeyITITUKHFDSNNPN-UHFFFAOYSA-N
MW360.69 g/mol
LogP3.36
Rot. Bonds3

About 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one

2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one (PubChem CID 15510111) has the molecular formula C15H9ClF4N2O2 and a molecular weight of 360.69 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one
PubChem CID15510111
Molecular FormulaC15H9ClF4N2O2
Molecular Weight360.69 g/mol
Exact Mass360.03
IUPAC Name2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one
SMILESC#CCOc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H9ClF4N2O2/c1-3-4-24-13-6-12(11(17)5-10(13)16)22-14(23)8(2)9(7-21-22)15(18,19)20/h1,5-7H,4H2,2H3
InChIKeyITITUKHFDSNNPN-UHFFFAOYSA-N
XLogP3.36
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.69
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one (CID 15510111) is 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one is C#CCOc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl.
What is the InChIKey of 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one?
The InChIKey is ITITUKHFDSNNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF4N2O2/c1-3-4-24-13-6-12(11(17)5-10(13)16)22-14(23)8(2)9(7-21-22)15(18,19)20/h1,5-7H,4H2,2H3.
What are the key properties of 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one?
2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one has a molecular weight of 360.69 g/mol, XLogP of 3.36, 3 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-prop-2-ynoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 15510111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).