5-bromo-2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione

C11H6BrF3N2O2 — CID 20513822

IUPAC5-bromo-2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione
SMILESO=c1[nH]n(-c2cccc(C(F)(F)F)c2)c(=O)cc1Br
InChIInChI=1S/C11H6BrF3N2O2/c12-8-5-9(18)17(16-10(8)19)7-3-1-2-6(4-7)11(13,14)15/h1-5H,(H,16,19)
InChIKeyJDJGDRILOMHUGQ-UHFFFAOYSA-N
MW335.08 g/mol
LogP2.31
Rot. Bonds1

About 5-bromo-2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione

5-bromo-2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione (PubChem CID 20513822) has the molecular formula C11H6BrF3N2O2 and a molecular weight of 335.08 g/mol. Its IUPAC name is 5-bromo-2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name5-bromo-2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione
PubChem CID20513822
Molecular FormulaC11H6BrF3N2O2
Molecular Weight335.08 g/mol
Exact Mass333.96
IUPAC Name5-bromo-2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione
SMILESO=c1[nH]n(-c2cccc(C(F)(F)F)c2)c(=O)cc1Br
InChIInChI=1S/C11H6BrF3N2O2/c12-8-5-9(18)17(16-10(8)19)7-3-1-2-6(4-7)11(13,14)15/h1-5H,(H,16,19)
InChIKeyJDJGDRILOMHUGQ-UHFFFAOYSA-N
XLogP2.31
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.08
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(difluoromethyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 66022293
5-pyrazin-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 171682403
4-(hydroxymethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 117123353
4-amino-5-cyclopropyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 103994862
5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione
CID 62410590
2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-1H-thieno[3,2-c]pyrazol-3-one
CID 10424092
5-iodo-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-one
CID 141151683
2-(3-phenylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 131871216
5-tert-butyl-4-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 117123765
5-bromo-6-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione
CID 158849124
2-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]acetic acid
CID 115068704
5-amino-2-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one
CID 141050527

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione?
The IUPAC name of 5-bromo-2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione (CID 20513822) is 5-bromo-2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione.
What is the SMILES notation for 5-bromo-2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione?
The canonical SMILES for 5-bromo-2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione is O=c1[nH]n(-c2cccc(C(F)(F)F)c2)c(=O)cc1Br.
What is the InChIKey of 5-bromo-2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione?
The InChIKey is JDJGDRILOMHUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF3N2O2/c12-8-5-9(18)17(16-10(8)19)7-3-1-2-6(4-7)11(13,14)15/h1-5H,(H,16,19).
What are the key properties of 5-bromo-2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione?
5-bromo-2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione has a molecular weight of 335.08 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione is sourced from PubChem (CID 20513822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).