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

C27H39F3O — CID 139865092

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

6-(difluoromethoxy)-7-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139865092) has the molecular formula C27H39F3O and a molecular weight of 436.60 g/mol. Its IUPAC name is 6-(difluoromethoxy)-7-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 6-(difluoromethoxy)-7-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139865092
• Molecular Formula: C27H39F3O
• Molecular Weight: 436.60 g/mol
• Exact Mass: 436.30
• IUPAC Name: 6-(difluoromethoxy)-7-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCCCC1CCC2CC(C3CCc4cc(OC(F)F)c(F)cc4C3)CCC2C1
• InChI: InChI=1S/C27H39F3O/c1-2-3-4-5-6-18-7-8-20-14-21(10-9-19(20)13-18)22-11-12-23-17-26(31-27(29)30)25(28)16-24(23)15-22/h16-22,27H,2-15H2,1H3
• InChIKey: ZEKHCMMZTJWGII-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.60
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-7-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 6-(difluoromethoxy)-7-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene (CID 139865092) is 6-(difluoromethoxy)-7-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 6-(difluoromethoxy)-7-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 6-(difluoromethoxy)-7-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is CCCCCCC1CCC2CC(C3CCc4cc(OC(F)F)c(F)cc4C3)CCC2C1.

What is the InChIKey of 6-(difluoromethoxy)-7-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

The InChIKey is ZEKHCMMZTJWGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F3O/c1-2-3-4-5-6-18-7-8-20-14-21(10-9-19(20)13-18)22-11-12-23-17-26(31-27(29)30)25(28)16-24(23)15-22/h16-22,27H,2-15H2,1H3.

What are the key properties of 6-(difluoromethoxy)-7-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene?

6-(difluoromethoxy)-7-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 436.60 g/mol, XLogP of 8.34, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethoxy)-7-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139865092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).