3-[2-(4-ethylcyclohexyl)ethyl]-6-(2-fluoro-4-heptylphenyl)pyridazine

C27H39FN2 — CID 139778757

IUPAC3-[2-(4-ethylcyclohexyl)ethyl]-6-(2-fluoro-4-heptylphenyl)pyridazine
SMILESCCCCCCCc1ccc(-c2ccc(CCC3CCC(CC)CC3)nn2)c(F)c1
InChIInChI=1S/C27H39FN2/c1-3-5-6-7-8-9-23-15-18-25(26(28)20-23)27-19-17-24(29-30-27)16-14-22-12-10-21(4-2)11-13-22/h15,17-22H,3-14,16H2,1-2H3
InChIKeyBMNGJFKQEMHBJI-UHFFFAOYSA-N
MW410.62 g/mol
LogP7.94
Rot. Bonds11

About 3-[2-(4-ethylcyclohexyl)ethyl]-6-(2-fluoro-4-heptylphenyl)pyridazine

3-[2-(4-ethylcyclohexyl)ethyl]-6-(2-fluoro-4-heptylphenyl)pyridazine (PubChem CID 139778757) has the molecular formula C27H39FN2 and a molecular weight of 410.62 g/mol. Its IUPAC name is 3-[2-(4-ethylcyclohexyl)ethyl]-6-(2-fluoro-4-heptylphenyl)pyridazine.

Molecular Properties

Compound Name3-[2-(4-ethylcyclohexyl)ethyl]-6-(2-fluoro-4-heptylphenyl)pyridazine
PubChem CID139778757
Molecular FormulaC27H39FN2
Molecular Weight410.62 g/mol
Exact Mass410.31
IUPAC Name3-[2-(4-ethylcyclohexyl)ethyl]-6-(2-fluoro-4-heptylphenyl)pyridazine
SMILESCCCCCCCc1ccc(-c2ccc(CCC3CCC(CC)CC3)nn2)c(F)c1
InChIInChI=1S/C27H39FN2/c1-3-5-6-7-8-9-23-15-18-25(26(28)20-23)27-19-17-24(29-30-27)16-14-22-12-10-21(4-2)11-13-22/h15,17-22H,3-14,16H2,1-2H3
InChIKeyBMNGJFKQEMHBJI-UHFFFAOYSA-N
XLogP7.94
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.62
LogP ≤ 57.94
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-[4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-6-hexylpyridazine
CID 139778797
3-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-6-hexylpyridazine
CID 139778933
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
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-[2-(4-ethylcyclohexyl)ethyl]-6-(3-fluoro-4-hexylphenyl)pyridazine
CID 139779119
5-butyl-2-[4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]pyridine
CID 18638393
3-(2-fluoro-4-pentoxyphenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine
CID 139778897
3-(4-butoxy-2-fluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]pyridazine
CID 139779121
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethylcyclohexyl)ethyl]-6-(2-fluoro-4-heptylphenyl)pyridazine?
The IUPAC name of 3-[2-(4-ethylcyclohexyl)ethyl]-6-(2-fluoro-4-heptylphenyl)pyridazine (CID 139778757) is 3-[2-(4-ethylcyclohexyl)ethyl]-6-(2-fluoro-4-heptylphenyl)pyridazine.
What is the SMILES notation for 3-[2-(4-ethylcyclohexyl)ethyl]-6-(2-fluoro-4-heptylphenyl)pyridazine?
The canonical SMILES for 3-[2-(4-ethylcyclohexyl)ethyl]-6-(2-fluoro-4-heptylphenyl)pyridazine is CCCCCCCc1ccc(-c2ccc(CCC3CCC(CC)CC3)nn2)c(F)c1.
What is the InChIKey of 3-[2-(4-ethylcyclohexyl)ethyl]-6-(2-fluoro-4-heptylphenyl)pyridazine?
The InChIKey is BMNGJFKQEMHBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FN2/c1-3-5-6-7-8-9-23-15-18-25(26(28)20-23)27-19-17-24(29-30-27)16-14-22-12-10-21(4-2)11-13-22/h15,17-22H,3-14,16H2,1-2H3.
What are the key properties of 3-[2-(4-ethylcyclohexyl)ethyl]-6-(2-fluoro-4-heptylphenyl)pyridazine?
3-[2-(4-ethylcyclohexyl)ethyl]-6-(2-fluoro-4-heptylphenyl)pyridazine has a molecular weight of 410.62 g/mol, XLogP of 7.94, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethylcyclohexyl)ethyl]-6-(2-fluoro-4-heptylphenyl)pyridazine is sourced from PubChem (CID 139778757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).