3-[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one

C11H6ClF4N3O — CID 54767953

IUPAC3-[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one
SMILESO=c1ccc(Nc2cc(Cl)c(F)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C11H6ClF4N3O/c12-7-4-5(3-6(10(7)13)11(14,15)16)17-8-1-2-9(20)19-18-8/h1-4H,(H,17,18)(H,19,20)
InChIKeyLXIZRCYHQOZZLJ-UHFFFAOYSA-N
MW307.63 g/mol
LogP3.32
Rot. Bonds2

About 3-[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one

3-[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one (PubChem CID 54767953) has the molecular formula C11H6ClF4N3O and a molecular weight of 307.63 g/mol. Its IUPAC name is 3-[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one
PubChem CID54767953
Molecular FormulaC11H6ClF4N3O
Molecular Weight307.63 g/mol
Exact Mass307.01
IUPAC Name3-[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one
SMILESO=c1ccc(Nc2cc(Cl)c(F)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C11H6ClF4N3O/c12-7-4-5(3-6(10(7)13)11(14,15)16)17-8-1-2-9(20)19-18-8/h1-4H,(H,17,18)(H,19,20)
InChIKeyLXIZRCYHQOZZLJ-UHFFFAOYSA-N
XLogP3.32
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.63
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one?
The IUPAC name of 3-[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one (CID 54767953) is 3-[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one is O=c1ccc(Nc2cc(Cl)c(F)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 3-[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one?
The InChIKey is LXIZRCYHQOZZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF4N3O/c12-7-4-5(3-6(10(7)13)11(14,15)16)17-8-1-2-9(20)19-18-8/h1-4H,(H,17,18)(H,19,20).
What are the key properties of 3-[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one?
3-[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one has a molecular weight of 307.63 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one is sourced from PubChem (CID 54767953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).