3-[2,4-bis(trifluoromethyl)phenyl]-6-(bromomethyl)pyridazine

C13H7BrF6N2 — CID 24996761

IUPAC3-[2,4-bis(trifluoromethyl)phenyl]-6-(bromomethyl)pyridazine
SMILESFC(F)(F)c1ccc(-c2ccc(CBr)nn2)c(C(F)(F)F)c1
InChIInChI=1S/C13H7BrF6N2/c14-6-8-2-4-11(22-21-8)9-3-1-7(12(15,16)17)5-10(9)13(18,19)20/h1-5H,6H2
InChIKeyJMWZAGHGXIVNSB-UHFFFAOYSA-N
MW385.11 g/mol
LogP5.08
Rot. Bonds2

About 3-[2,4-bis(trifluoromethyl)phenyl]-6-(bromomethyl)pyridazine

3-[2,4-bis(trifluoromethyl)phenyl]-6-(bromomethyl)pyridazine (PubChem CID 24996761) has the molecular formula C13H7BrF6N2 and a molecular weight of 385.11 g/mol. Its IUPAC name is 3-[2,4-bis(trifluoromethyl)phenyl]-6-(bromomethyl)pyridazine.

Molecular Properties

Compound Name3-[2,4-bis(trifluoromethyl)phenyl]-6-(bromomethyl)pyridazine
PubChem CID24996761
Molecular FormulaC13H7BrF6N2
Molecular Weight385.11 g/mol
Exact Mass383.97
IUPAC Name3-[2,4-bis(trifluoromethyl)phenyl]-6-(bromomethyl)pyridazine
SMILESFC(F)(F)c1ccc(-c2ccc(CBr)nn2)c(C(F)(F)F)c1
InChIInChI=1S/C13H7BrF6N2/c14-6-8-2-4-11(22-21-8)9-3-1-7(12(15,16)17)5-10(9)13(18,19)20/h1-5H,6H2
InChIKeyJMWZAGHGXIVNSB-UHFFFAOYSA-N
XLogP5.08
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.11
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-2,4-bis(trifluoromethyl)benzene
CID 173271329
3-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(2-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-3-ium
CID 123340196
5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)-5-methylimidazo[4,5-c]pyridin-5-ium
CID 91803190
2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-6-(3-fluoro-2-methylphenyl)-5H-imidazo[4,5-c]pyridazin-2-ium
CID 90966926
2,4-bis(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]benzene
CID 134617711
1-(3,4-dichlorophenyl)-2,4-bis(trifluoromethyl)benzene
CID 173271206
5-[2,4-bis(trifluoromethyl)phenyl]-1H-pyrazole
CID 141155968
5-[2,4-bis(trifluoromethyl)phenyl]-10-[2-methyl-4-(trifluoromethyl)phenyl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 159325811
2-(bromomethyl)-6-(trifluoromethyl)quinoxaline
CID 71379300
6-(bromomethyl)-2-(difluoromethyl)-3-(trifluoromethyl)pyridine
CID 134668697
1,5-bis[2,5-bis(trifluoromethyl)phenyl]-2,4-bis(trifluoromethyl)benzene
CID 161467485
[(2R)-1-[[6-[2,4-bis(trifluoromethyl)phenyl]-4-(difluoromethoxy)pyridazin-3-yl]amino]propan-2-yl] acetate
CID 156865356

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]-6-(bromomethyl)pyridazine?
The IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]-6-(bromomethyl)pyridazine (CID 24996761) is 3-[2,4-bis(trifluoromethyl)phenyl]-6-(bromomethyl)pyridazine.
What is the SMILES notation for 3-[2,4-bis(trifluoromethyl)phenyl]-6-(bromomethyl)pyridazine?
The canonical SMILES for 3-[2,4-bis(trifluoromethyl)phenyl]-6-(bromomethyl)pyridazine is FC(F)(F)c1ccc(-c2ccc(CBr)nn2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[2,4-bis(trifluoromethyl)phenyl]-6-(bromomethyl)pyridazine?
The InChIKey is JMWZAGHGXIVNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF6N2/c14-6-8-2-4-11(22-21-8)9-3-1-7(12(15,16)17)5-10(9)13(18,19)20/h1-5H,6H2.
What are the key properties of 3-[2,4-bis(trifluoromethyl)phenyl]-6-(bromomethyl)pyridazine?
3-[2,4-bis(trifluoromethyl)phenyl]-6-(bromomethyl)pyridazine has a molecular weight of 385.11 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(trifluoromethyl)phenyl]-6-(bromomethyl)pyridazine is sourced from PubChem (CID 24996761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).