3-[4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-6-hexylpyridazine

C26H37FN2 — CID 139778797

IUPAC3-[4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-6-hexylpyridazine
SMILESCCCCCCc1ccc(-c2ccc(CCC3CCC(CC)CC3)cc2F)nn1
InChIInChI=1S/C26H37FN2/c1-3-5-6-7-8-23-16-18-26(29-28-23)24-17-15-22(19-25(24)27)14-13-21-11-9-20(4-2)10-12-21/h15-21H,3-14H2,1-2H3
InChIKeyOITFRDMYSYTKJH-UHFFFAOYSA-N
MW396.59 g/mol
LogP7.55
Rot. Bonds10

About 3-[4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-6-hexylpyridazine

3-[4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-6-hexylpyridazine (PubChem CID 139778797) has the molecular formula C26H37FN2 and a molecular weight of 396.59 g/mol. Its IUPAC name is 3-[4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-6-hexylpyridazine.

Molecular Properties

Compound Name3-[4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-6-hexylpyridazine
PubChem CID139778797
Molecular FormulaC26H37FN2
Molecular Weight396.59 g/mol
Exact Mass396.29
IUPAC Name3-[4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-6-hexylpyridazine
SMILESCCCCCCc1ccc(-c2ccc(CCC3CCC(CC)CC3)cc2F)nn1
InChIInChI=1S/C26H37FN2/c1-3-5-6-7-8-23-16-18-26(29-28-23)24-17-15-22(19-25(24)27)14-13-21-11-9-20(4-2)10-12-21/h15-21H,3-14H2,1-2H3
InChIKeyOITFRDMYSYTKJH-UHFFFAOYSA-N
XLogP7.55
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.59
LogP ≤ 57.55
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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Related Compounds

3-[2-(4-ethylcyclohexyl)ethyl]-6-(2-fluoro-4-heptylphenyl)pyridazine
CID 139778757
3-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-6-hexylpyridazine
CID 139778933
3-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine
CID 67787858
3-butyl-6-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyridazine
CID 139779122
3-(4-ethyl-2-fluorophenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine
CID 139778517
3-(4-ethyl-2-fluorophenyl)-6-[2-(4-hexylcyclohexyl)ethyl]pyridazine
CID 139778979
5-butyl-2-[4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]pyridine
CID 18638393
2-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-5-pentylpyridine
CID 57072579
3-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine
CID 139779043
3-(2-fluoro-4-pentoxyphenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine
CID 139778897
3-[2-(4-ethylcyclohexyl)ethyl]-6-(3-fluoro-4-hexylphenyl)pyridazine
CID 139779119
3-(4-butoxy-2-fluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]pyridazine
CID 139779121

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-6-hexylpyridazine?
The IUPAC name of 3-[4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-6-hexylpyridazine (CID 139778797) is 3-[4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-6-hexylpyridazine.
What is the SMILES notation for 3-[4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-6-hexylpyridazine?
The canonical SMILES for 3-[4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-6-hexylpyridazine is CCCCCCc1ccc(-c2ccc(CCC3CCC(CC)CC3)cc2F)nn1.
What is the InChIKey of 3-[4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-6-hexylpyridazine?
The InChIKey is OITFRDMYSYTKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN2/c1-3-5-6-7-8-23-16-18-26(29-28-23)24-17-15-22(19-25(24)27)14-13-21-11-9-20(4-2)10-12-21/h15-21H,3-14H2,1-2H3.
What are the key properties of 3-[4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-6-hexylpyridazine?
3-[4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-6-hexylpyridazine has a molecular weight of 396.59 g/mol, XLogP of 7.55, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-6-hexylpyridazine is sourced from PubChem (CID 139778797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).