3-[3-bromo-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one

C11H7BrF3N3O — CID 54767795

IUPAC3-[3-bromo-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one
SMILESO=c1ccc(Nc2cc(Br)cc(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C11H7BrF3N3O/c12-7-3-6(11(13,14)15)4-8(5-7)16-9-1-2-10(19)18-17-9/h1-5H,(H,16,17)(H,18,19)
InChIKeyRFPPROVOHMVZSO-UHFFFAOYSA-N
MW334.10 g/mol
LogP3.29
Rot. Bonds2

About 3-[3-bromo-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one

3-[3-bromo-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one (PubChem CID 54767795) has the molecular formula C11H7BrF3N3O and a molecular weight of 334.10 g/mol. Its IUPAC name is 3-[3-bromo-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-bromo-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one
PubChem CID54767795
Molecular FormulaC11H7BrF3N3O
Molecular Weight334.10 g/mol
Exact Mass332.97
IUPAC Name3-[3-bromo-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one
SMILESO=c1ccc(Nc2cc(Br)cc(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C11H7BrF3N3O/c12-7-3-6(11(13,14)15)4-8(5-7)16-9-1-2-10(19)18-17-9/h1-5H,(H,16,17)(H,18,19)
InChIKeyRFPPROVOHMVZSO-UHFFFAOYSA-N
XLogP3.29
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.10
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-fluoro-3-(trifluoromethyl)anilino]-1H-pyridazin-6-one
CID 54765559
3-[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one
CID 54767953
4-bromo-N-(6-oxo-1H-pyridazin-3-yl)-3-(trifluoromethyl)benzamide
CID 116787203
3-[(6-oxo-1H-pyridazin-3-yl)amino]benzoic acid
CID 71521390
3-(2-bromoanilino)-1H-pyridazin-6-one
CID 54767794
3-(4-methoxyanilino)-1H-pyridazin-6-one
CID 54765726
3-bromo-N-(2-ethylsulfonylethyl)-5-(trifluoromethyl)aniline
CID 65491817
N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclobutyl-1H-pyrazol-3-amine
CID 10154812
3-bromo-N-propan-2-yl-5-(trifluoromethyl)aniline
CID 65491386
N-[3,5-bis(trifluoromethyl)phenyl]quinoxalin-2-amine
CID 59113307
N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3,5-dichlorobenzenesulfonamide
CID 175722887
4-methyl-3-[3-(trifluoromethyl)anilino]-1H-pyridazin-6-one
CID 54766055

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one?
The IUPAC name of 3-[3-bromo-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one (CID 54767795) is 3-[3-bromo-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-bromo-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-bromo-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one is O=c1ccc(Nc2cc(Br)cc(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 3-[3-bromo-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one?
The InChIKey is RFPPROVOHMVZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3N3O/c12-7-3-6(11(13,14)15)4-8(5-7)16-9-1-2-10(19)18-17-9/h1-5H,(H,16,17)(H,18,19).
What are the key properties of 3-[3-bromo-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one?
3-[3-bromo-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one has a molecular weight of 334.10 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one is sourced from PubChem (CID 54767795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).