2-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one

C17H17F3N2O2 — CID 75465584

IUPAC2-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1Cc1ccc(OC(F)(F)F)cc1)CCCCC2
InChIInChI=1S/C17H17F3N2O2/c18-17(19,20)24-14-8-6-12(7-9-14)11-22-16(23)10-13-4-2-1-3-5-15(13)21-22/h6-10H,1-5,11H2
InChIKeyAIMLCNUZLKACOI-UHFFFAOYSA-N
MW338.33 g/mol
LogP3.46
Rot. Bonds3

About 2-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one

2-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one (PubChem CID 75465584) has the molecular formula C17H17F3N2O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is 2-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one.

Molecular Properties

Compound Name2-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one
PubChem CID75465584
Molecular FormulaC17H17F3N2O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Name2-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1Cc1ccc(OC(F)(F)F)cc1)CCCCC2
InChIInChI=1S/C17H17F3N2O2/c18-17(19,20)24-14-8-6-12(7-9-14)11-22-16(23)10-13-4-2-1-3-5-15(13)21-22/h6-10H,1-5,11H2
InChIKeyAIMLCNUZLKACOI-UHFFFAOYSA-N
XLogP3.46
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]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 2-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one?
The IUPAC name of 2-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one (CID 75465584) is 2-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one.
What is the SMILES notation for 2-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one?
The canonical SMILES for 2-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one is O=c1cc2c(nn1Cc1ccc(OC(F)(F)F)cc1)CCCCC2.
What is the InChIKey of 2-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one?
The InChIKey is AIMLCNUZLKACOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O2/c18-17(19,20)24-14-8-6-12(7-9-14)11-22-16(23)10-13-4-2-1-3-5-15(13)21-22/h6-10H,1-5,11H2.
What are the key properties of 2-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one?
2-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one has a molecular weight of 338.33 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one is sourced from PubChem (CID 75465584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).