3-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine

C28H41FN2 — CID 67787858

IUPAC3-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine
SMILESCCCCCc1ccc(-c2ccc(CCC3CCC(CCCCC)CC3)cc2F)nn1
InChIInChI=1S/C28H41FN2/c1-3-5-7-9-22-11-13-23(14-12-22)15-16-24-17-19-26(27(29)21-24)28-20-18-25(30-31-28)10-8-6-4-2/h17-23H,3-16H2,1-2H3
InChIKeyKQTWVYYDVQYZDH-UHFFFAOYSA-N
MW424.65 g/mol
LogP8.33
Rot. Bonds12

About 3-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine

3-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine (PubChem CID 67787858) has the molecular formula C28H41FN2 and a molecular weight of 424.65 g/mol. Its IUPAC name is 3-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine.

Molecular Properties

Compound Name3-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine
PubChem CID67787858
Molecular FormulaC28H41FN2
Molecular Weight424.65 g/mol
Exact Mass424.33
IUPAC Name3-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine
SMILESCCCCCc1ccc(-c2ccc(CCC3CCC(CCCCC)CC3)cc2F)nn1
InChIInChI=1S/C28H41FN2/c1-3-5-7-9-22-11-13-23(14-12-22)15-16-24-17-19-26(27(29)21-24)28-20-18-25(30-31-28)10-8-6-4-2/h17-23H,3-16H2,1-2H3
InChIKeyKQTWVYYDVQYZDH-UHFFFAOYSA-N
XLogP8.33
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.65
LogP ≤ 58.33
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-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-6-hexylpyridazine
CID 139778933
3-[4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorophenyl]-6-hexylpyridazine
CID 139778797
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
3-[2-(4-ethylcyclohexyl)ethyl]-6-(2-fluoro-4-heptylphenyl)pyridazine
CID 139778757
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
3-(2-fluoro-4-pentoxyphenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine
CID 139778897
3-heptyl-6-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]pyridazine
CID 139778532
3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine
CID 139778778

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine?
The IUPAC name of 3-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine (CID 67787858) is 3-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine.
What is the SMILES notation for 3-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine?
The canonical SMILES for 3-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine is CCCCCc1ccc(-c2ccc(CCC3CCC(CCCCC)CC3)cc2F)nn1.
What is the InChIKey of 3-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine?
The InChIKey is KQTWVYYDVQYZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41FN2/c1-3-5-7-9-22-11-13-23(14-12-22)15-16-24-17-19-26(27(29)21-24)28-20-18-25(30-31-28)10-8-6-4-2/h17-23H,3-16H2,1-2H3.
What are the key properties of 3-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine?
3-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine has a molecular weight of 424.65 g/mol, XLogP of 8.33, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine is sourced from PubChem (CID 67787858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).