6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethoxy)naphthalene

C27H34F4O — CID 20808450

About 6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethoxy)naphthalene

6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethoxy)naphthalene (PubChem CID 20808450) has the molecular formula C27H34F4O and a molecular weight of 450.56 g/mol. Its IUPAC name is 6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethoxy)naphthalene.

Molecular Properties

• Compound Name: 6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethoxy)naphthalene
• PubChem CID: 20808450
• Molecular Formula: C27H34F4O
• Molecular Weight: 450.56 g/mol
• Exact Mass: 450.25
• IUPAC Name: 6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethoxy)naphthalene
• SMILES: CCCCCC[C@@H]1CC[C@@H]2CC(c3ccc4cc(OC(F)(F)F)c(F)cc4c3)CCC2C1
• InChI: InChI=1S/C27H34F4O/c1-2-3-4-5-6-18-7-8-20-14-21(10-9-19(20)13-18)22-11-12-23-17-26(32-27(29,30)31)25(28)16-24(23)15-22/h11-12,15-21H,2-10,13-14H2,1H3/t18-,19?,20-,21?/m1/s1
• InChIKey: OUPVEWXSANEPEG-NFYVFUGESA-N
• XLogP: 9.15
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.56
LogP ≤ 5	9.15
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-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethoxy)naphthalene?

The IUPAC name of 6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethoxy)naphthalene (CID 20808450) is 6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethoxy)naphthalene.

What is the SMILES notation for 6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethoxy)naphthalene?

The canonical SMILES for 6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethoxy)naphthalene is CCCCCC[C@@H]1CC[C@@H]2CC(c3ccc4cc(OC(F)(F)F)c(F)cc4c3)CCC2C1.

What is the InChIKey of 6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethoxy)naphthalene?

The InChIKey is OUPVEWXSANEPEG-NFYVFUGESA-N. The full InChI is InChI=1S/C27H34F4O/c1-2-3-4-5-6-18-7-8-20-14-21(10-9-19(20)13-18)22-11-12-23-17-26(32-27(29,30)31)25(28)16-24(23)15-22/h11-12,15-21H,2-10,13-14H2,1H3/t18-,19?,20-,21?/m1/s1.

What are the key properties of 6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethoxy)naphthalene?

6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethoxy)naphthalene has a molecular weight of 450.56 g/mol, XLogP of 9.15, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethoxy)naphthalene is sourced from PubChem (CID 20808450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).