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

C30H44F2N2 — CID 139778778

IUPAC3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine
SMILESCCCCCCCC1CCC(CCc2ccc(-c3ccc(CCCCC)nn3)c(F)c2F)CC1
InChIInChI=1S/C30H44F2N2/c1-3-5-7-8-10-11-23-13-15-24(16-14-23)17-18-25-19-21-27(30(32)29(25)31)28-22-20-26(33-34-28)12-9-6-4-2/h19-24H,3-18H2,1-2H3
InChIKeySEGUAAHQLFWLRH-UHFFFAOYSA-N
MW470.69 g/mol
LogP9.25
Rot. Bonds14

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

3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine (PubChem CID 139778778) has the molecular formula C30H44F2N2 and a molecular weight of 470.69 g/mol. Its IUPAC name is 3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine.

Molecular Properties

Compound Name3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine
PubChem CID139778778
Molecular FormulaC30H44F2N2
Molecular Weight470.69 g/mol
Exact Mass470.35
IUPAC Name3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine
SMILESCCCCCCCC1CCC(CCc2ccc(-c3ccc(CCCCC)nn3)c(F)c2F)CC1
InChIInChI=1S/C30H44F2N2/c1-3-5-7-8-10-11-23-13-15-24(16-14-23)17-18-25-19-21-27(30(32)29(25)31)28-22-20-26(33-34-28)12-9-6-4-2/h19-24H,3-18H2,1-2H3
InChIKeySEGUAAHQLFWLRH-UHFFFAOYSA-N
XLogP9.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 59.25
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-butylcyclohexyl)ethyl]-2,3-difluorophenyl]-6-hexylpyridazine
CID 139778733
3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-propylpyridazine
CID 139779130
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-heptylcyclohexyl)ethyl]phenyl]-6-heptylpyridazine
CID 139778666
3-[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl]-6-methoxypyridazine
CID 139779129
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-(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-pentylpyridazine?
The IUPAC name of 3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine (CID 139778778) is 3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine.
What is the SMILES notation for 3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine?
The canonical SMILES for 3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine is CCCCCCCC1CCC(CCc2ccc(-c3ccc(CCCCC)nn3)c(F)c2F)CC1.
What is the InChIKey of 3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine?
The InChIKey is SEGUAAHQLFWLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44F2N2/c1-3-5-7-8-10-11-23-13-15-24(16-14-23)17-18-25-19-21-27(30(32)29(25)31)28-22-20-26(33-34-28)12-9-6-4-2/h19-24H,3-18H2,1-2H3.
What are the key properties of 3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine?
3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-pentylpyridazine has a molecular weight of 470.69 g/mol, XLogP of 9.25, 14 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-pentylpyridazine is sourced from PubChem (CID 139778778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).