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

C27H39F3O — CID 139865145

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

2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139865145) has the molecular formula C27H39F3O and a molecular weight of 436.60 g/mol. Its IUPAC name is 2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139865145
• Molecular Formula: C27H39F3O
• Molecular Weight: 436.60 g/mol
• Exact Mass: 436.30
• IUPAC Name: 2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCCCC1CCC2CC(C3CCc4ccccc4C3OC(F)(F)F)CCC2C1
• InChI: InChI=1S/C27H39F3O/c1-2-3-4-5-8-19-11-12-22-18-23(14-13-21(22)17-19)25-16-15-20-9-6-7-10-24(20)26(25)31-27(28,29)30/h6-7,9-10,19,21-23,25-26H,2-5,8,11-18H2,1H3
• InChIKey: SNLKXXHCHQNTBV-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.60
LogP ≤ 5	8.63
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 2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene (CID 139865145) is 2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene.

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

The canonical SMILES for 2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene is CCCCCCC1CCC2CC(C3CCc4ccccc4C3OC(F)(F)F)CCC2C1.

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

The InChIKey is SNLKXXHCHQNTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F3O/c1-2-3-4-5-8-19-11-12-22-18-23(14-13-21(22)17-19)25-16-15-20-9-6-7-10-24(20)26(25)31-27(28,29)30/h6-7,9-10,19,21-23,25-26H,2-5,8,11-18H2,1H3.

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

2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 436.60 g/mol, XLogP of 8.63, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139865145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).