4-phenyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C12H9F3N2O — CID 54538618

IUPAC4-phenyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(-c2ccccc2)ccnn1CC(F)(F)F
InChIInChI=1S/C12H9F3N2O/c13-12(14,15)8-17-11(18)10(6-7-16-17)9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyZBNNXNFAHFVODT-UHFFFAOYSA-N
MW254.21 g/mol
LogP2.47
Rot. Bonds2

About 4-phenyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-phenyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 54538618) has the molecular formula C12H9F3N2O and a molecular weight of 254.21 g/mol. Its IUPAC name is 4-phenyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-phenyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID54538618
Molecular FormulaC12H9F3N2O
Molecular Weight254.21 g/mol
Exact Mass254.07
IUPAC Name4-phenyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(-c2ccccc2)ccnn1CC(F)(F)F
InChIInChI=1S/C12H9F3N2O/c13-12(14,15)8-17-11(18)10(6-7-16-17)9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyZBNNXNFAHFVODT-UHFFFAOYSA-N
XLogP2.47
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-phenyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 54538618) is 4-phenyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-phenyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-phenyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one is O=c1c(-c2ccccc2)ccnn1CC(F)(F)F.
What is the InChIKey of 4-phenyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is ZBNNXNFAHFVODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O/c13-12(14,15)8-17-11(18)10(6-7-16-17)9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 4-phenyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-phenyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 254.21 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 54538618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).