3-[3-fluoro-4-[2-(4-hexylcyclohexyl)ethyl]phenyl]-6-propylpyridazine

C27H39FN2 — CID 139778945

IUPAC3-[3-fluoro-4-[2-(4-hexylcyclohexyl)ethyl]phenyl]-6-propylpyridazine
SMILESCCCCCCC1CCC(CCc2ccc(-c3ccc(CCC)nn3)cc2F)CC1
InChIInChI=1S/C27H39FN2/c1-3-5-6-7-9-21-10-12-22(13-11-21)14-15-23-16-17-24(20-26(23)28)27-19-18-25(8-4-2)29-30-27/h16-22H,3-15H2,1-2H3
InChIKeyKNNUCKBIULRJOT-UHFFFAOYSA-N
MW410.62 g/mol
LogP7.94
Rot. Bonds11

About 3-[3-fluoro-4-[2-(4-hexylcyclohexyl)ethyl]phenyl]-6-propylpyridazine

3-[3-fluoro-4-[2-(4-hexylcyclohexyl)ethyl]phenyl]-6-propylpyridazine (PubChem CID 139778945) has the molecular formula C27H39FN2 and a molecular weight of 410.62 g/mol. Its IUPAC name is 3-[3-fluoro-4-[2-(4-hexylcyclohexyl)ethyl]phenyl]-6-propylpyridazine.

Molecular Properties

Compound Name3-[3-fluoro-4-[2-(4-hexylcyclohexyl)ethyl]phenyl]-6-propylpyridazine
PubChem CID139778945
Molecular FormulaC27H39FN2
Molecular Weight410.62 g/mol
Exact Mass410.31
IUPAC Name3-[3-fluoro-4-[2-(4-hexylcyclohexyl)ethyl]phenyl]-6-propylpyridazine
SMILESCCCCCCC1CCC(CCc2ccc(-c3ccc(CCC)nn3)cc2F)CC1
InChIInChI=1S/C27H39FN2/c1-3-5-6-7-9-21-10-12-22(13-11-21)14-15-23-16-17-24(20-26(23)28)27-19-18-25(8-4-2)29-30-27/h16-22H,3-15H2,1-2H3
InChIKeyKNNUCKBIULRJOT-UHFFFAOYSA-N
XLogP7.94
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.62
LogP ≤ 57.94
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-heptylcyclohexyl)ethyl]phenyl]-6-heptylpyridazine
CID 139778666
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-[3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-6-propylpyridazine
CID 67787578
3-[2-(4-ethylcyclohexyl)ethyl]-6-(3-fluoro-4-hexylphenyl)pyridazine
CID 139779119
3-[3-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine
CID 139778571
3-[2,3-difluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-propylpyridazine
CID 139779130
3-[4-[2-(4-butylcyclohexyl)ethyl]-3-fluorophenyl]-6-heptoxypyridazine
CID 139778675
3-[2-(4-heptylcyclohexyl)ethyl]-6-(4-propylphenyl)pyridazine
CID 139778999
3-[2-(4-pentylcyclohexyl)ethyl]-6-(4-propylphenyl)pyridazine
CID 139778915
3-[2-(4-hexylcyclohexyl)ethyl]-6-(4-hexylphenyl)pyridazine
CID 139778801
3-heptyl-6-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]pyridazine
CID 139778532

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[2-(4-hexylcyclohexyl)ethyl]phenyl]-6-propylpyridazine?
The IUPAC name of 3-[3-fluoro-4-[2-(4-hexylcyclohexyl)ethyl]phenyl]-6-propylpyridazine (CID 139778945) is 3-[3-fluoro-4-[2-(4-hexylcyclohexyl)ethyl]phenyl]-6-propylpyridazine.
What is the SMILES notation for 3-[3-fluoro-4-[2-(4-hexylcyclohexyl)ethyl]phenyl]-6-propylpyridazine?
The canonical SMILES for 3-[3-fluoro-4-[2-(4-hexylcyclohexyl)ethyl]phenyl]-6-propylpyridazine is CCCCCCC1CCC(CCc2ccc(-c3ccc(CCC)nn3)cc2F)CC1.
What is the InChIKey of 3-[3-fluoro-4-[2-(4-hexylcyclohexyl)ethyl]phenyl]-6-propylpyridazine?
The InChIKey is KNNUCKBIULRJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FN2/c1-3-5-6-7-9-21-10-12-22(13-11-21)14-15-23-16-17-24(20-26(23)28)27-19-18-25(8-4-2)29-30-27/h16-22H,3-15H2,1-2H3.
What are the key properties of 3-[3-fluoro-4-[2-(4-hexylcyclohexyl)ethyl]phenyl]-6-propylpyridazine?
3-[3-fluoro-4-[2-(4-hexylcyclohexyl)ethyl]phenyl]-6-propylpyridazine has a molecular weight of 410.62 g/mol, XLogP of 7.94, 11 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-hexylcyclohexyl)ethyl]phenyl]-6-propylpyridazine is sourced from PubChem (CID 139778945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).