2-[4-(3,5-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C28H36F2 — CID 22383404

IUPAC2-[4-(3,5-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCCC1CCC2CC(c3ccc(-c4cc(F)cc(F)c4)cc3)CCC2C1
InChIInChI=1S/C28H36F2/c1-2-3-4-5-6-20-7-8-25-16-24(14-13-23(25)15-20)21-9-11-22(12-10-21)26-17-27(29)19-28(30)18-26/h9-12,17-20,23-25H,2-8,13-16H2,1H3
InChIKeyRPTZNLYITSIYTC-UHFFFAOYSA-N
MW410.59 g/mol
LogP8.90
Rot. Bonds7

About 2-[4-(3,5-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-(3,5-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 22383404) has the molecular formula C28H36F2 and a molecular weight of 410.59 g/mol. Its IUPAC name is 2-[4-(3,5-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[4-(3,5-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID22383404
Molecular FormulaC28H36F2
Molecular Weight410.59 g/mol
Exact Mass410.28
IUPAC Name2-[4-(3,5-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCCC1CCC2CC(c3ccc(-c4cc(F)cc(F)c4)cc3)CCC2C1
InChIInChI=1S/C28H36F2/c1-2-3-4-5-6-20-7-8-25-16-24(14-13-23(25)15-20)21-9-11-22(12-10-21)26-17-27(29)19-28(30)18-26/h9-12,17-20,23-25H,2-8,13-16H2,1H3
InChIKeyRPTZNLYITSIYTC-UHFFFAOYSA-N
XLogP8.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.59
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,4aR,8aR)-2-[4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809496
2-heptyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384775
2-[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383610
2-[4-(4-ethylphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384051
2-hexyl-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385313
2-[4-(3-fluoro-4-methoxyphenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384278
(4aR,6R,8aR)-2-hexyl-6-[4-(4-propylphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809518
2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385097
(2R,4aR,8aR)-2-[3,5-difluoro-4-(4-fluorophenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808983
2-hexyl-6-[4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383694
2-(3,5-difluorophenyl)-6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837135
(2R,4aR,8aR)-2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809409

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-[4-(3,5-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 22383404) is 2-[4-(3,5-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-[4-(3,5-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-[4-(3,5-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCCC1CCC2CC(c3ccc(-c4cc(F)cc(F)c4)cc3)CCC2C1.
What is the InChIKey of 2-[4-(3,5-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is RPTZNLYITSIYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2/c1-2-3-4-5-6-20-7-8-25-16-24(14-13-23(25)15-20)21-9-11-22(12-10-21)26-17-27(29)19-28(30)18-26/h9-12,17-20,23-25H,2-8,13-16H2,1H3.
What are the key properties of 2-[4-(3,5-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[4-(3,5-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 410.59 g/mol, XLogP of 8.90, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-difluorophenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 22383404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).