3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-propylpyridazine

C28H40F2N2 — CID 139779130

IUPAC3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-propylpyridazine
SMILESCCCCCCCC1CCC(CCc2ccc(-c3ccc(CCC)nn3)c(F)c2F)CC1
InChIInChI=1S/C28H40F2N2/c1-3-5-6-7-8-10-21-11-13-22(14-12-21)15-16-23-17-19-25(28(30)27(23)29)26-20-18-24(9-4-2)31-32-26/h17-22H,3-16H2,1-2H3
InChIKeyAERWOVXEZQDGHH-UHFFFAOYSA-N
MW442.64 g/mol
LogP8.47
Rot. Bonds12

About 3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-propylpyridazine

3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-propylpyridazine (PubChem CID 139779130) has the molecular formula C28H40F2N2 and a molecular weight of 442.64 g/mol. Its IUPAC name is 3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-propylpyridazine.

Molecular Properties

Compound Name3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-propylpyridazine
PubChem CID139779130
Molecular FormulaC28H40F2N2
Molecular Weight442.64 g/mol
Exact Mass442.32
IUPAC Name3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-propylpyridazine
SMILESCCCCCCCC1CCC(CCc2ccc(-c3ccc(CCC)nn3)c(F)c2F)CC1
InChIInChI=1S/C28H40F2N2/c1-3-5-6-7-8-10-21-11-13-22(14-12-21)15-16-23-17-19-25(28(30)27(23)29)26-20-18-24(9-4-2)31-32-26/h17-22H,3-16H2,1-2H3
InChIKeyAERWOVXEZQDGHH-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-[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl]-6-hexylpyridazine
CID 139778733
3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentoxypyridazine
CID 139778516
3-[2,3-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]-6-ethylpyridazine
CID 139778955
3-(2,3-difluoro-4-heptoxyphenyl)-6-[2-(4-hexylcyclohexyl)ethyl]pyridazine
CID 139778706
3-(2,3-difluoro-4-methoxyphenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine
CID 139778694
3-[3-fluoro-4-[2-(4-hexylcyclohexyl)ethyl]phenyl]-6-propylpyridazine
CID 139778945
3-[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl]-6-methoxypyridazine
CID 139779129
2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene
CID 67895821
3-[3-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-heptylpyridazine
CID 139778666
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

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-propylpyridazine?
The IUPAC name of 3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-propylpyridazine (CID 139779130) is 3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-propylpyridazine.
What is the SMILES notation for 3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-propylpyridazine?
The canonical SMILES for 3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-propylpyridazine is CCCCCCCC1CCC(CCc2ccc(-c3ccc(CCC)nn3)c(F)c2F)CC1.
What is the InChIKey of 3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-propylpyridazine?
The InChIKey is AERWOVXEZQDGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F2N2/c1-3-5-6-7-8-10-21-11-13-22(14-12-21)15-16-23-17-19-25(28(30)27(23)29)26-20-18-24(9-4-2)31-32-26/h17-22H,3-16H2,1-2H3.
What are the key properties of 3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-propylpyridazine?
3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-propylpyridazine 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-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-propylpyridazine is sourced from PubChem (CID 139779130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).