3-[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl]-6-hexylpyridazine

C28H40F2N2 — CID 139778733

IUPAC3-[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl]-6-hexylpyridazine
SMILESCCCCCCc1ccc(-c2ccc(CCC3CCC(CCCC)CC3)c(F)c2F)nn1
InChIInChI=1S/C28H40F2N2/c1-3-5-7-8-10-24-18-20-26(32-31-24)25-19-17-23(27(29)28(25)30)16-15-22-13-11-21(12-14-22)9-6-4-2/h17-22H,3-16H2,1-2H3
InChIKeyAWFJUDCEYGSISU-UHFFFAOYSA-N
MW442.64 g/mol
LogP8.47
Rot. Bonds12

About 3-[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl]-6-hexylpyridazine

3-[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl]-6-hexylpyridazine (PubChem CID 139778733) has the molecular formula C28H40F2N2 and a molecular weight of 442.64 g/mol. Its IUPAC name is 3-[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl]-6-hexylpyridazine.

Molecular Properties

Compound Name3-[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl]-6-hexylpyridazine
PubChem CID139778733
Molecular FormulaC28H40F2N2
Molecular Weight442.64 g/mol
Exact Mass442.32
IUPAC Name3-[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl]-6-hexylpyridazine
SMILESCCCCCCc1ccc(-c2ccc(CCC3CCC(CCCC)CC3)c(F)c2F)nn1
InChIInChI=1S/C28H40F2N2/c1-3-5-7-8-10-24-18-20-26(32-31-24)25-19-17-23(27(29)28(25)30)16-15-22-13-11-21(12-14-22)9-6-4-2/h17-22H,3-16H2,1-2H3
InChIKeyAWFJUDCEYGSISU-UHFFFAOYSA-N
XLogP8.47
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 58.47
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-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine
CID 139778778
3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-propylpyridazine
CID 139779130
3-[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl]-6-methoxypyridazine
CID 139779129
3-[2,3-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]-6-ethylpyridazine
CID 139778955
3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentoxypyridazine
CID 139778516
3-(2,3-difluoro-4-methoxyphenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine
CID 139778694
3-(2,3-difluoro-4-heptoxyphenyl)-6-[2-(4-hexylcyclohexyl)ethyl]pyridazine
CID 139778706
3-[3-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-heptylpyridazine
CID 139778666
3-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine
CID 67787858
2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene
CID 67895821
3-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-6-hexylpyridazine
CID 139778933
3-(4-ethyl-2-fluorophenyl)-6-[2-(4-hexylcyclohexyl)ethyl]pyridazine
CID 139778979

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl]-6-hexylpyridazine?
The IUPAC name of 3-[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl]-6-hexylpyridazine (CID 139778733) is 3-[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl]-6-hexylpyridazine.
What is the SMILES notation for 3-[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl]-6-hexylpyridazine?
The canonical SMILES for 3-[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl]-6-hexylpyridazine is CCCCCCc1ccc(-c2ccc(CCC3CCC(CCCC)CC3)c(F)c2F)nn1.
What is the InChIKey of 3-[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl]-6-hexylpyridazine?
The InChIKey is AWFJUDCEYGSISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F2N2/c1-3-5-7-8-10-24-18-20-26(32-31-24)25-19-17-23(27(29)28(25)30)16-15-22-13-11-21(12-14-22)9-6-4-2/h17-22H,3-16H2,1-2H3.
What are the key properties of 3-[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl]-6-hexylpyridazine?
3-[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl]-6-hexylpyridazine has a molecular weight of 442.64 g/mol, XLogP of 8.47, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl]-6-hexylpyridazine is sourced from PubChem (CID 139778733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).