3-[4-fluoro-3-(trifluoromethyl)anilino]-1H-pyridazin-6-one

C11H7F4N3O — CID 54765559

IUPAC3-[4-fluoro-3-(trifluoromethyl)anilino]-1H-pyridazin-6-one
SMILESO=c1ccc(Nc2ccc(F)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C11H7F4N3O/c12-8-2-1-6(5-7(8)11(13,14)15)16-9-3-4-10(19)18-17-9/h1-5H,(H,16,17)(H,18,19)
InChIKeyPZWPOVQZWJMNRY-UHFFFAOYSA-N
MW273.19 g/mol
LogP2.67
Rot. Bonds2

About 3-[4-fluoro-3-(trifluoromethyl)anilino]-1H-pyridazin-6-one

3-[4-fluoro-3-(trifluoromethyl)anilino]-1H-pyridazin-6-one (PubChem CID 54765559) has the molecular formula C11H7F4N3O and a molecular weight of 273.19 g/mol. Its IUPAC name is 3-[4-fluoro-3-(trifluoromethyl)anilino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-fluoro-3-(trifluoromethyl)anilino]-1H-pyridazin-6-one
PubChem CID54765559
Molecular FormulaC11H7F4N3O
Molecular Weight273.19 g/mol
Exact Mass273.05
IUPAC Name3-[4-fluoro-3-(trifluoromethyl)anilino]-1H-pyridazin-6-one
SMILESO=c1ccc(Nc2ccc(F)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C11H7F4N3O/c12-8-2-1-6(5-7(8)11(13,14)15)16-9-3-4-10(19)18-17-9/h1-5H,(H,16,17)(H,18,19)
InChIKeyPZWPOVQZWJMNRY-UHFFFAOYSA-N
XLogP2.67
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-(trifluoromethyl)anilino]-1H-pyridazin-6-one?
The IUPAC name of 3-[4-fluoro-3-(trifluoromethyl)anilino]-1H-pyridazin-6-one (CID 54765559) is 3-[4-fluoro-3-(trifluoromethyl)anilino]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-fluoro-3-(trifluoromethyl)anilino]-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-fluoro-3-(trifluoromethyl)anilino]-1H-pyridazin-6-one is O=c1ccc(Nc2ccc(F)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 3-[4-fluoro-3-(trifluoromethyl)anilino]-1H-pyridazin-6-one?
The InChIKey is PZWPOVQZWJMNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F4N3O/c12-8-2-1-6(5-7(8)11(13,14)15)16-9-3-4-10(19)18-17-9/h1-5H,(H,16,17)(H,18,19).
What are the key properties of 3-[4-fluoro-3-(trifluoromethyl)anilino]-1H-pyridazin-6-one?
3-[4-fluoro-3-(trifluoromethyl)anilino]-1H-pyridazin-6-one has a molecular weight of 273.19 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-(trifluoromethyl)anilino]-1H-pyridazin-6-one is sourced from PubChem (CID 54765559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).