5-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one

C12H8F3IN2O — CID 114553349

IUPAC5-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one
SMILESO=c1cc(I)cnn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H8F3IN2O/c13-12(14,15)9-3-1-8(2-4-9)7-18-11(19)5-10(16)6-17-18/h1-6H,7H2
InChIKeyANLUUBVIIMVTAB-UHFFFAOYSA-N
MW380.11 g/mol
LogP2.91
Rot. Bonds2

About 5-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one

5-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one (PubChem CID 114553349) has the molecular formula C12H8F3IN2O and a molecular weight of 380.11 g/mol. Its IUPAC name is 5-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name5-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one
PubChem CID114553349
Molecular FormulaC12H8F3IN2O
Molecular Weight380.11 g/mol
Exact Mass379.96
IUPAC Name5-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one
SMILESO=c1cc(I)cnn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H8F3IN2O/c13-12(14,15)9-3-1-8(2-4-9)7-18-11(19)5-10(16)6-17-18/h1-6H,7H2
InChIKeyANLUUBVIIMVTAB-UHFFFAOYSA-N
XLogP2.91
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.11
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one?
The IUPAC name of 5-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one (CID 114553349) is 5-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one.
What is the SMILES notation for 5-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one?
The canonical SMILES for 5-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one is O=c1cc(I)cnn1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one?
The InChIKey is ANLUUBVIIMVTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3IN2O/c13-12(14,15)9-3-1-8(2-4-9)7-18-11(19)5-10(16)6-17-18/h1-6H,7H2.
What are the key properties of 5-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one?
5-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one has a molecular weight of 380.11 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one is sourced from PubChem (CID 114553349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).