3-[3-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-heptylpyridazine

C32H49FN2 — CID 139778666

IUPAC3-[3-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-heptylpyridazine
SMILESCCCCCCCc1ccc(-c2ccc(CCC3CCC(CCCCCCC)CC3)c(F)c2)nn1
InChIInChI=1S/C32H49FN2/c1-3-5-7-9-11-13-26-15-17-27(18-16-26)19-20-28-21-22-29(25-31(28)33)32-24-23-30(34-35-32)14-12-10-8-6-4-2/h21-27H,3-20H2,1-2H3
InChIKeyNZTNFGFJLMAMNY-UHFFFAOYSA-N
MW480.76 g/mol
LogP9.90
Rot. Bonds16

About 3-[3-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-heptylpyridazine

3-[3-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-heptylpyridazine (PubChem CID 139778666) has the molecular formula C32H49FN2 and a molecular weight of 480.76 g/mol. Its IUPAC name is 3-[3-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-heptylpyridazine.

Molecular Properties

Compound Name3-[3-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-heptylpyridazine
PubChem CID139778666
Molecular FormulaC32H49FN2
Molecular Weight480.76 g/mol
Exact Mass480.39
IUPAC Name3-[3-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-heptylpyridazine
SMILESCCCCCCCc1ccc(-c2ccc(CCC3CCC(CCCCCCC)CC3)c(F)c2)nn1
InChIInChI=1S/C32H49FN2/c1-3-5-7-9-11-13-26-15-17-27(18-16-26)19-20-28-21-22-29(25-31(28)33)32-24-23-30(34-35-32)14-12-10-8-6-4-2/h21-27H,3-20H2,1-2H3
InChIKeyNZTNFGFJLMAMNY-UHFFFAOYSA-N
XLogP9.90
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.76
LogP ≤ 59.90
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-[3-fluoro-4-[2-(4-hexylcyclohexyl)ethyl]phenyl]-6-propylpyridazine
CID 139778945
3-(3-fluoro-4-propylphenyl)-6-[2-(4-heptylcyclohexyl)ethyl]pyridazine
CID 139779136
3-[2-(4-butylcyclohexyl)ethyl]-6-(3-fluoro-4-pentylphenyl)pyridazine
CID 139778699
3-[2-(4-ethylcyclohexyl)ethyl]-6-(3-fluoro-4-hexylphenyl)pyridazine
CID 139779119
3-[3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-6-propylpyridazine
CID 67787578
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-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
3-[2-(4-hexylcyclohexyl)ethyl]-6-(4-hexylphenyl)pyridazine
CID 139778801
3-[3-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine
CID 139779031
3-[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl]-6-hexylpyridazine
CID 139778733

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-heptylpyridazine?
The IUPAC name of 3-[3-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-heptylpyridazine (CID 139778666) is 3-[3-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-heptylpyridazine.
What is the SMILES notation for 3-[3-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-heptylpyridazine?
The canonical SMILES for 3-[3-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-heptylpyridazine is CCCCCCCc1ccc(-c2ccc(CCC3CCC(CCCCCCC)CC3)c(F)c2)nn1.
What is the InChIKey of 3-[3-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-heptylpyridazine?
The InChIKey is NZTNFGFJLMAMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49FN2/c1-3-5-7-9-11-13-26-15-17-27(18-16-26)19-20-28-21-22-29(25-31(28)33)32-24-23-30(34-35-32)14-12-10-8-6-4-2/h21-27H,3-20H2,1-2H3.
What are the key properties of 3-[3-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-heptylpyridazine?
3-[3-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-heptylpyridazine has a molecular weight of 480.76 g/mol, XLogP of 9.90, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-heptylpyridazine is sourced from PubChem (CID 139778666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).