4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-olate

C18H9F6N2O3- — CID 143625455

IUPAC4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-olate
SMILES[O-]c1nncc(-c2ccc(OC(F)(F)F)cc2)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H10F6N2O3/c19-17(20,21)28-12-5-1-10(2-6-12)14-9-25-26-16(27)15(14)11-3-7-13(8-4-11)29-18(22,23)24/h1-9H,(H,26,27)/p-1
InChIKeyXXVGVDMEKUFMJH-UHFFFAOYSA-M
MW415.27 g/mol
LogP4.68
Rot. Bonds4

About 4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-olate

4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-olate (PubChem CID 143625455) has the molecular formula C18H9F6N2O3- and a molecular weight of 415.27 g/mol. Its IUPAC name is 4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-olate.

Molecular Properties

Compound Name4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-olate
PubChem CID143625455
Molecular FormulaC18H9F6N2O3-
Molecular Weight415.27 g/mol
Exact Mass415.05
IUPAC Name4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-olate
SMILES[O-]c1nncc(-c2ccc(OC(F)(F)F)cc2)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H10F6N2O3/c19-17(20,21)28-12-5-1-10(2-6-12)14-9-25-26-16(27)15(14)11-3-7-13(8-4-11)29-18(22,23)24/h1-9H,(H,26,27)/p-1
InChIKeyXXVGVDMEKUFMJH-UHFFFAOYSA-M
XLogP4.68
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-olate?
The IUPAC name of 4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-olate (CID 143625455) is 4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-olate.
What is the SMILES notation for 4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-olate?
The canonical SMILES for 4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-olate is [O-]c1nncc(-c2ccc(OC(F)(F)F)cc2)c1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-olate?
The InChIKey is XXVGVDMEKUFMJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H10F6N2O3/c19-17(20,21)28-12-5-1-10(2-6-12)14-9-25-26-16(27)15(14)11-3-7-13(8-4-11)29-18(22,23)24/h1-9H,(H,26,27)/p-1.
What are the key properties of 4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-olate?
4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-olate has a molecular weight of 415.27 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-olate is sourced from PubChem (CID 143625455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).