3-tridecan-7-yl-5-(trifluoromethyl)pyridazine

C18H29F3N2 — CID 146320146

IUPAC3-tridecan-7-yl-5-(trifluoromethyl)pyridazine
SMILESCCCCCCC(CCCCCC)c1cc(C(F)(F)F)cnn1
InChIInChI=1S/C18H29F3N2/c1-3-5-7-9-11-15(12-10-8-6-4-2)17-13-16(14-22-23-17)18(19,20)21/h13-15H,3-12H2,1-2H3
InChIKeyJGTNAWBTIUDWHP-UHFFFAOYSA-N
MW330.44 g/mol
LogP6.52
Rot. Bonds11

About 3-tridecan-7-yl-5-(trifluoromethyl)pyridazine

3-tridecan-7-yl-5-(trifluoromethyl)pyridazine (PubChem CID 146320146) has the molecular formula C18H29F3N2 and a molecular weight of 330.44 g/mol. Its IUPAC name is 3-tridecan-7-yl-5-(trifluoromethyl)pyridazine.

Molecular Properties

Compound Name3-tridecan-7-yl-5-(trifluoromethyl)pyridazine
PubChem CID146320146
Molecular FormulaC18H29F3N2
Molecular Weight330.44 g/mol
Exact Mass330.23
IUPAC Name3-tridecan-7-yl-5-(trifluoromethyl)pyridazine
SMILESCCCCCCC(CCCCCC)c1cc(C(F)(F)F)cnn1
InChIInChI=1S/C18H29F3N2/c1-3-5-7-9-11-15(12-10-8-6-4-2)17-13-16(14-22-23-17)18(19,20)21/h13-15H,3-12H2,1-2H3
InChIKeyJGTNAWBTIUDWHP-UHFFFAOYSA-N
XLogP6.52
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.44
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tridecan-7-yl-5-(trifluoromethyl)pyridazine?
The IUPAC name of 3-tridecan-7-yl-5-(trifluoromethyl)pyridazine (CID 146320146) is 3-tridecan-7-yl-5-(trifluoromethyl)pyridazine.
What is the SMILES notation for 3-tridecan-7-yl-5-(trifluoromethyl)pyridazine?
The canonical SMILES for 3-tridecan-7-yl-5-(trifluoromethyl)pyridazine is CCCCCCC(CCCCCC)c1cc(C(F)(F)F)cnn1.
What is the InChIKey of 3-tridecan-7-yl-5-(trifluoromethyl)pyridazine?
The InChIKey is JGTNAWBTIUDWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3N2/c1-3-5-7-9-11-15(12-10-8-6-4-2)17-13-16(14-22-23-17)18(19,20)21/h13-15H,3-12H2,1-2H3.
What are the key properties of 3-tridecan-7-yl-5-(trifluoromethyl)pyridazine?
3-tridecan-7-yl-5-(trifluoromethyl)pyridazine has a molecular weight of 330.44 g/mol, XLogP of 6.52, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tridecan-7-yl-5-(trifluoromethyl)pyridazine is sourced from PubChem (CID 146320146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).