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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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).