3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-c]pyridazin-5-one

C19H8F6N2O — CID 10069186

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-c]pyridazin-5-one
SMILESO=C1c2ccccc2-c2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc21
InChIInChI=1S/C19H8F6N2O/c20-18(21,22)10-5-9(6-11(7-10)19(23,24)25)15-8-14-16(27-26-15)12-3-1-2-4-13(12)17(14)28/h1-8H
InChIKeyOLOWJFFCIOPIBY-UHFFFAOYSA-N
MW394.27 g/mol
LogP5.39
Rot. Bonds1

About 3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-c]pyridazin-5-one

3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-c]pyridazin-5-one (PubChem CID 10069186) has the molecular formula C19H8F6N2O and a molecular weight of 394.27 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-c]pyridazin-5-one.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-c]pyridazin-5-one
PubChem CID10069186
Molecular FormulaC19H8F6N2O
Molecular Weight394.27 g/mol
Exact Mass394.05
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-c]pyridazin-5-one
SMILESO=C1c2ccccc2-c2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc21
InChIInChI=1S/C19H8F6N2O/c20-18(21,22)10-5-9(6-11(7-10)19(23,24)25)15-8-14-16(27-26-15)12-3-1-2-4-13(12)17(14)28/h1-8H
InChIKeyOLOWJFFCIOPIBY-UHFFFAOYSA-N
XLogP5.39
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.27
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-c]pyridazin-5-one?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-c]pyridazin-5-one (CID 10069186) is 3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-c]pyridazin-5-one.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-c]pyridazin-5-one?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-c]pyridazin-5-one is O=C1c2ccccc2-c2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc21.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-c]pyridazin-5-one?
The InChIKey is OLOWJFFCIOPIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8F6N2O/c20-18(21,22)10-5-9(6-11(7-10)19(23,24)25)15-8-14-16(27-26-15)12-3-1-2-4-13(12)17(14)28/h1-8H.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-c]pyridazin-5-one?
3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-c]pyridazin-5-one has a molecular weight of 394.27 g/mol, XLogP of 5.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]indeno[1,2-c]pyridazin-5-one is sourced from PubChem (CID 10069186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).