4-bromo-5-methoxy-3-[3-(trifluoromethyl)phenyl]pyridazine

C12H8BrF3N2O — CID 19959668

IUPAC4-bromo-5-methoxy-3-[3-(trifluoromethyl)phenyl]pyridazine
SMILESCOc1cnnc(-c2cccc(C(F)(F)F)c2)c1Br
InChIInChI=1S/C12H8BrF3N2O/c1-19-9-6-17-18-11(10(9)13)7-3-2-4-8(5-7)12(14,15)16/h2-6H,1H3
InChIKeyCGOZSBDDMDNOKY-UHFFFAOYSA-N
MW333.11 g/mol
LogP3.93
Rot. Bonds2

About 4-bromo-5-methoxy-3-[3-(trifluoromethyl)phenyl]pyridazine

4-bromo-5-methoxy-3-[3-(trifluoromethyl)phenyl]pyridazine (PubChem CID 19959668) has the molecular formula C12H8BrF3N2O and a molecular weight of 333.11 g/mol. Its IUPAC name is 4-bromo-5-methoxy-3-[3-(trifluoromethyl)phenyl]pyridazine.

Molecular Properties

Compound Name4-bromo-5-methoxy-3-[3-(trifluoromethyl)phenyl]pyridazine
PubChem CID19959668
Molecular FormulaC12H8BrF3N2O
Molecular Weight333.11 g/mol
Exact Mass331.98
IUPAC Name4-bromo-5-methoxy-3-[3-(trifluoromethyl)phenyl]pyridazine
SMILESCOc1cnnc(-c2cccc(C(F)(F)F)c2)c1Br
InChIInChI=1S/C12H8BrF3N2O/c1-19-9-6-17-18-11(10(9)13)7-3-2-4-8(5-7)12(14,15)16/h2-6H,1H3
InChIKeyCGOZSBDDMDNOKY-UHFFFAOYSA-N
XLogP3.93
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.11
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methoxy-3-[3-(trifluoromethyl)phenyl]pyridazine?
The IUPAC name of 4-bromo-5-methoxy-3-[3-(trifluoromethyl)phenyl]pyridazine (CID 19959668) is 4-bromo-5-methoxy-3-[3-(trifluoromethyl)phenyl]pyridazine.
What is the SMILES notation for 4-bromo-5-methoxy-3-[3-(trifluoromethyl)phenyl]pyridazine?
The canonical SMILES for 4-bromo-5-methoxy-3-[3-(trifluoromethyl)phenyl]pyridazine is COc1cnnc(-c2cccc(C(F)(F)F)c2)c1Br.
What is the InChIKey of 4-bromo-5-methoxy-3-[3-(trifluoromethyl)phenyl]pyridazine?
The InChIKey is CGOZSBDDMDNOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N2O/c1-19-9-6-17-18-11(10(9)13)7-3-2-4-8(5-7)12(14,15)16/h2-6H,1H3.
What are the key properties of 4-bromo-5-methoxy-3-[3-(trifluoromethyl)phenyl]pyridazine?
4-bromo-5-methoxy-3-[3-(trifluoromethyl)phenyl]pyridazine has a molecular weight of 333.11 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methoxy-3-[3-(trifluoromethyl)phenyl]pyridazine is sourced from PubChem (CID 19959668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).