3-acetyl-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxypyridazin-4-one

C14H10F4N2O4 — CID 59436283

IUPAC3-acetyl-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxypyridazin-4-one
SMILESCOc1cn(-c2ccc(OC(F)(F)F)cc2F)nc(C(C)=O)c1=O
InChIInChI=1S/C14H10F4N2O4/c1-7(21)12-13(22)11(23-2)6-20(19-12)10-4-3-8(5-9(10)15)24-14(16,17)18/h3-6H,1-2H3
InChIKeyZAEYUVRYSZXKBN-UHFFFAOYSA-N
MW346.24 g/mol
LogP2.48
Rot. Bonds4

About 3-acetyl-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxypyridazin-4-one

3-acetyl-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxypyridazin-4-one (PubChem CID 59436283) has the molecular formula C14H10F4N2O4 and a molecular weight of 346.24 g/mol. Its IUPAC name is 3-acetyl-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxypyridazin-4-one.

Molecular Properties

Compound Name3-acetyl-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxypyridazin-4-one
PubChem CID59436283
Molecular FormulaC14H10F4N2O4
Molecular Weight346.24 g/mol
Exact Mass346.06
IUPAC Name3-acetyl-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxypyridazin-4-one
SMILESCOc1cn(-c2ccc(OC(F)(F)F)cc2F)nc(C(C)=O)c1=O
InChIInChI=1S/C14H10F4N2O4/c1-7(21)12-13(22)11(23-2)6-20(19-12)10-4-3-8(5-9(10)15)24-14(16,17)18/h3-6H,1-2H3
InChIKeyZAEYUVRYSZXKBN-UHFFFAOYSA-N
XLogP2.48
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxypyridazin-4-one?
The IUPAC name of 3-acetyl-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxypyridazin-4-one (CID 59436283) is 3-acetyl-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxypyridazin-4-one.
What is the SMILES notation for 3-acetyl-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxypyridazin-4-one?
The canonical SMILES for 3-acetyl-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxypyridazin-4-one is COc1cn(-c2ccc(OC(F)(F)F)cc2F)nc(C(C)=O)c1=O.
What is the InChIKey of 3-acetyl-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxypyridazin-4-one?
The InChIKey is ZAEYUVRYSZXKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F4N2O4/c1-7(21)12-13(22)11(23-2)6-20(19-12)10-4-3-8(5-9(10)15)24-14(16,17)18/h3-6H,1-2H3.
What are the key properties of 3-acetyl-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxypyridazin-4-one?
3-acetyl-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxypyridazin-4-one has a molecular weight of 346.24 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-5-methoxypyridazin-4-one is sourced from PubChem (CID 59436283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).