5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one

C12H8BrF3N2O — CID 117106762

IUPAC5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one
SMILESO=c1[nH]nc(Cc2ccc(C(F)(F)F)cc2)cc1Br
InChIInChI=1S/C12H8BrF3N2O/c13-10-6-9(17-18-11(10)19)5-7-1-3-8(4-2-7)12(14,15)16/h1-4,6H,5H2,(H,18,19)
InChIKeyAQZQLPRQAAOHHZ-UHFFFAOYSA-N
MW333.11 g/mol
LogP3.14
Rot. Bonds2

About 5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one

5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one (PubChem CID 117106762) has the molecular formula C12H8BrF3N2O and a molecular weight of 333.11 g/mol. Its IUPAC name is 5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one
PubChem CID117106762
Molecular FormulaC12H8BrF3N2O
Molecular Weight333.11 g/mol
Exact Mass331.98
IUPAC Name5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one
SMILESO=c1[nH]nc(Cc2ccc(C(F)(F)F)cc2)cc1Br
InChIInChI=1S/C12H8BrF3N2O/c13-10-6-9(17-18-11(10)19)5-7-1-3-8(4-2-7)12(14,15)16/h1-4,6H,5H2,(H,18,19)
InChIKeyAQZQLPRQAAOHHZ-UHFFFAOYSA-N
XLogP3.14
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.11
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-3-ethyl-1H-pyridazin-6-one
CID 117106895
5-ethyl-3-[(4-fluorophenyl)methyl]-1H-pyridazin-6-one
CID 141196289
5-bromo-3-(methoxymethyl)-1H-pyridazin-6-one
CID 117104948
4-bromo-6-(trifluoromethyl)-2H-phthalazin-1-one
CID 162363983
5-bromo-3-[4-(trifluoromethyl)pyrazol-1-yl]-1H-pyridazin-6-one
CID 162778525
1-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 18412167
5-chloro-3-[(4-methoxyphenyl)methyl]-1H-pyridazin-6-one
CID 117106835
3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyridazin-6-one
CID 132587754
1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-5-carbaldehyde
CID 115093118
5-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3,4-oxadiazole-2-thione
CID 55040822
3-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole
CID 62115238
2-fluoro-5-[[6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-3-yl]methyl]benzoic acid
CID 86646547

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one?
The IUPAC name of 5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one (CID 117106762) is 5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one?
The canonical SMILES for 5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one is O=c1[nH]nc(Cc2ccc(C(F)(F)F)cc2)cc1Br.
What is the InChIKey of 5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one?
The InChIKey is AQZQLPRQAAOHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N2O/c13-10-6-9(17-18-11(10)19)5-7-1-3-8(4-2-7)12(14,15)16/h1-4,6H,5H2,(H,18,19).
What are the key properties of 5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one?
5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one has a molecular weight of 333.11 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one is sourced from PubChem (CID 117106762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).