3-butoxy-6-[2-[4-[2-fluoro-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]pyridazine

C27H45FN2O — CID 18605279

IUPAC3-butoxy-6-[2-[4-[2-fluoro-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]pyridazine
SMILESCCCCOc1ccc(CCC2CCC(CC(F)C3CCC(CCC)CC3)CC2)nn1
InChIInChI=1S/C27H45FN2O/c1-3-5-19-31-27-18-17-25(29-30-27)16-13-22-7-9-23(10-8-22)20-26(28)24-14-11-21(6-4-2)12-15-24/h17-18,21-24,26H,3-16,19-20H2,1-2H3
InChIKeyPVGLINQBZVQTFJ-UHFFFAOYSA-N
MW432.67 g/mol
LogP7.73
Rot. Bonds12

About 3-butoxy-6-[2-[4-[2-fluoro-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]pyridazine

3-butoxy-6-[2-[4-[2-fluoro-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]pyridazine (PubChem CID 18605279) has the molecular formula C27H45FN2O and a molecular weight of 432.67 g/mol. Its IUPAC name is 3-butoxy-6-[2-[4-[2-fluoro-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]pyridazine.

Molecular Properties

Compound Name3-butoxy-6-[2-[4-[2-fluoro-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]pyridazine
PubChem CID18605279
Molecular FormulaC27H45FN2O
Molecular Weight432.67 g/mol
Exact Mass432.35
IUPAC Name3-butoxy-6-[2-[4-[2-fluoro-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]pyridazine
SMILESCCCCOc1ccc(CCC2CCC(CC(F)C3CCC(CCC)CC3)CC2)nn1
InChIInChI=1S/C27H45FN2O/c1-3-5-19-31-27-18-17-25(29-30-27)16-13-22-7-9-23(10-8-22)20-26(28)24-14-11-21(6-4-2)12-15-24/h17-18,21-24,26H,3-16,19-20H2,1-2H3
InChIKeyPVGLINQBZVQTFJ-UHFFFAOYSA-N
XLogP7.73
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.67
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-butoxy-6-[2-[4-[2-fluoro-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]pyridazine?
The IUPAC name of 3-butoxy-6-[2-[4-[2-fluoro-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]pyridazine (CID 18605279) is 3-butoxy-6-[2-[4-[2-fluoro-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]pyridazine.
What is the SMILES notation for 3-butoxy-6-[2-[4-[2-fluoro-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]pyridazine?
The canonical SMILES for 3-butoxy-6-[2-[4-[2-fluoro-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]pyridazine is CCCCOc1ccc(CCC2CCC(CC(F)C3CCC(CCC)CC3)CC2)nn1.
What is the InChIKey of 3-butoxy-6-[2-[4-[2-fluoro-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]pyridazine?
The InChIKey is PVGLINQBZVQTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45FN2O/c1-3-5-19-31-27-18-17-25(29-30-27)16-13-22-7-9-23(10-8-22)20-26(28)24-14-11-21(6-4-2)12-15-24/h17-18,21-24,26H,3-16,19-20H2,1-2H3.
What are the key properties of 3-butoxy-6-[2-[4-[2-fluoro-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]pyridazine?
3-butoxy-6-[2-[4-[2-fluoro-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]pyridazine has a molecular weight of 432.67 g/mol, XLogP of 7.73, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-6-[2-[4-[2-fluoro-2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]pyridazine is sourced from PubChem (CID 18605279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).