3-[3-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine

C25H35FN2O — CID 139779031

IUPAC3-[3-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine
SMILESCCCCCCOc1ccc(-c2ccc(CCC3CCC(C)CC3)c(F)c2)nn1
InChIInChI=1S/C25H35FN2O/c1-3-4-5-6-17-29-25-16-15-24(27-28-25)22-14-13-21(23(26)18-22)12-11-20-9-7-19(2)8-10-20/h13-16,18-20H,3-12,17H2,1-2H3
InChIKeyWSXXSPLWMFLPJD-UHFFFAOYSA-N
MW398.57 g/mol
LogP7.00
Rot. Bonds10

About 3-[3-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine

3-[3-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine (PubChem CID 139779031) has the molecular formula C25H35FN2O and a molecular weight of 398.57 g/mol. Its IUPAC name is 3-[3-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine.

Molecular Properties

Compound Name3-[3-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine
PubChem CID139779031
Molecular FormulaC25H35FN2O
Molecular Weight398.57 g/mol
Exact Mass398.27
IUPAC Name3-[3-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine
SMILESCCCCCCOc1ccc(-c2ccc(CCC3CCC(C)CC3)c(F)c2)nn1
InChIInChI=1S/C25H35FN2O/c1-3-4-5-6-17-29-25-16-15-24(27-28-25)22-14-13-21(23(26)18-22)12-11-20-9-7-19(2)8-10-20/h13-16,18-20H,3-12,17H2,1-2H3
InChIKeyWSXXSPLWMFLPJD-UHFFFAOYSA-N
XLogP7.00
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 57.00
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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Related Compounds

3-[3-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine
CID 139778571
3-[4-[2-(4-butylcyclohexyl)ethyl]-3-fluorophenyl]-6-heptoxypyridazine
CID 139778675
3-[4-[2-(4-ethylcyclohexyl)ethyl]-3-fluorophenyl]-6-pentoxypyridazine
CID 67787145
3-[3-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]-6-methoxypyridazine
CID 139778818
3-[3-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-heptylpyridazine
CID 139778666
3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentoxypyridazine
CID 139778516
3-[3-fluoro-4-[2-(4-hexylcyclohexyl)ethyl]phenyl]-6-propylpyridazine
CID 139778945
3-[2-(4-ethylcyclohexyl)ethyl]-6-(3-fluoro-4-hexylphenyl)pyridazine
CID 139779119
3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-6-heptoxypyridazine
CID 15085080
3-(3-fluoro-4-propylphenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine
CID 139779136
3-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine
CID 139779043
3-[2-(4-butylcyclohexyl)ethyl]-6-(3-fluoro-4-pentylphenyl)pyridazine
CID 139778699

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine?
The IUPAC name of 3-[3-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine (CID 139779031) is 3-[3-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine.
What is the SMILES notation for 3-[3-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine?
The canonical SMILES for 3-[3-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine is CCCCCCOc1ccc(-c2ccc(CCC3CCC(C)CC3)c(F)c2)nn1.
What is the InChIKey of 3-[3-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine?
The InChIKey is WSXXSPLWMFLPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN2O/c1-3-4-5-6-17-29-25-16-15-24(27-28-25)22-14-13-21(23(26)18-22)12-11-20-9-7-19(2)8-10-20/h13-16,18-20H,3-12,17H2,1-2H3.
What are the key properties of 3-[3-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine?
3-[3-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine has a molecular weight of 398.57 g/mol, XLogP of 7.00, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine is sourced from PubChem (CID 139779031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).