8-fluoro-2-heptyl-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene

C28H43F — CID 139864728

IUPAC8-fluoro-2-heptyl-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCCCC1CCc2cc(C3CCC4CC(C)CCC4C3)cc(F)c2C1
InChIInChI=1S/C28H43F/c1-3-4-5-6-7-8-21-10-12-25-18-26(19-28(29)27(25)16-21)24-14-13-22-15-20(2)9-11-23(22)17-24/h18-24H,3-17H2,1-2H3
InChIKeyYORIJADCFDDMLH-UHFFFAOYSA-N
MW398.65 g/mol
LogP8.61
Rot. Bonds7

About 8-fluoro-2-heptyl-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene

8-fluoro-2-heptyl-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139864728) has the molecular formula C28H43F and a molecular weight of 398.65 g/mol. Its IUPAC name is 8-fluoro-2-heptyl-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name8-fluoro-2-heptyl-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
PubChem CID139864728
Molecular FormulaC28H43F
Molecular Weight398.65 g/mol
Exact Mass398.33
IUPAC Name8-fluoro-2-heptyl-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCCCC1CCc2cc(C3CCC4CC(C)CCC4C3)cc(F)c2C1
InChIInChI=1S/C28H43F/c1-3-4-5-6-7-8-21-10-12-25-18-26(19-28(29)27(25)16-21)24-14-13-22-15-20(2)9-11-23(22)17-24/h18-24H,3-17H2,1-2H3
InChIKeyYORIJADCFDDMLH-UHFFFAOYSA-N
XLogP8.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.65
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 8-fluoro-2-heptyl-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene with MolForge

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Related Compounds

2-butyl-8-fluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139864649
2-ethyl-8-fluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139866030
6-(6-butoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-8-fluoro-2-heptyl-1,2,3,4-tetrahydronaphthalene
CID 139866064
8-fluoro-6-[6-[(E)-2-fluoroethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-heptyl-1,2,3,4-tetrahydronaphthalene
CID 139865227
8-fluoro-2-methyl-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139865687
7,8-difluoro-2-heptyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139865484
7,8-difluoro-2-hexyl-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139865164
8-fluoro-6-(6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methyl-1,2,3,4-tetrahydronaphthalene
CID 139865240
7,8-difluoro-6-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 139864729
2-butyl-7,8-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139864732
5-fluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 139865954
2-butyl-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 139865614

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-heptyl-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 8-fluoro-2-heptyl-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (CID 139864728) is 8-fluoro-2-heptyl-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 8-fluoro-2-heptyl-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 8-fluoro-2-heptyl-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is CCCCCCCC1CCc2cc(C3CCC4CC(C)CCC4C3)cc(F)c2C1.
What is the InChIKey of 8-fluoro-2-heptyl-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is YORIJADCFDDMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43F/c1-3-4-5-6-7-8-21-10-12-25-18-26(19-28(29)27(25)16-21)24-14-13-22-15-20(2)9-11-23(22)17-24/h18-24H,3-17H2,1-2H3.
What are the key properties of 8-fluoro-2-heptyl-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?
8-fluoro-2-heptyl-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 398.65 g/mol, XLogP of 8.61, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-heptyl-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139864728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).