2-ethoxy-5-fluoro-4-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzonitrile

C15H11F4N3O2 — CID 162577238

IUPAC2-ethoxy-5-fluoro-4-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzonitrile
SMILESCCOc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C15H11F4N3O2/c1-3-24-13-5-12(11(16)4-9(13)6-20)22-14(23)8(2)10(7-21-22)15(17,18)19/h4-5,7H,3H2,1-2H3
InChIKeyZYPRPBAQHLVZSH-UHFFFAOYSA-N
MW341.26 g/mol
LogP2.97
Rot. Bonds3

About 2-ethoxy-5-fluoro-4-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzonitrile

2-ethoxy-5-fluoro-4-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzonitrile (PubChem CID 162577238) has the molecular formula C15H11F4N3O2 and a molecular weight of 341.26 g/mol. Its IUPAC name is 2-ethoxy-5-fluoro-4-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-ethoxy-5-fluoro-4-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzonitrile
PubChem CID162577238
Molecular FormulaC15H11F4N3O2
Molecular Weight341.26 g/mol
Exact Mass341.08
IUPAC Name2-ethoxy-5-fluoro-4-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzonitrile
SMILESCCOc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C15H11F4N3O2/c1-3-24-13-5-12(11(16)4-9(13)6-20)22-14(23)8(2)10(7-21-22)15(17,18)19/h4-5,7H,3H2,1-2H3
InChIKeyZYPRPBAQHLVZSH-UHFFFAOYSA-N
XLogP2.97
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-fluoro-4-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzonitrile?
The IUPAC name of 2-ethoxy-5-fluoro-4-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzonitrile (CID 162577238) is 2-ethoxy-5-fluoro-4-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzonitrile.
What is the SMILES notation for 2-ethoxy-5-fluoro-4-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzonitrile?
The canonical SMILES for 2-ethoxy-5-fluoro-4-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzonitrile is CCOc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1C#N.
What is the InChIKey of 2-ethoxy-5-fluoro-4-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzonitrile?
The InChIKey is ZYPRPBAQHLVZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4N3O2/c1-3-24-13-5-12(11(16)4-9(13)6-20)22-14(23)8(2)10(7-21-22)15(17,18)19/h4-5,7H,3H2,1-2H3.
What are the key properties of 2-ethoxy-5-fluoro-4-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzonitrile?
2-ethoxy-5-fluoro-4-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzonitrile has a molecular weight of 341.26 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-fluoro-4-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzonitrile is sourced from PubChem (CID 162577238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).