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

C27H33F2N — CID 20808401

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

6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3-difluoronaphthalene-2-carbonitrile (PubChem CID 20808401) has the molecular formula C27H33F2N and a molecular weight of 409.56 g/mol. Its IUPAC name is 6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3-difluoronaphthalene-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3-difluoronaphthalene-2-carbonitrile
• PubChem CID: 20808401
• Molecular Formula: C27H33F2N
• Molecular Weight: 409.56 g/mol
• Exact Mass: 409.26
• IUPAC Name: 6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3-difluoronaphthalene-2-carbonitrile
• SMILES: CCCCCC[C@@H]1CC[C@@H]2CC(c3ccc4c(F)c(C#N)c(F)cc4c3)CCC2C1
• InChI: InChI=1S/C27H33F2N/c1-2-3-4-5-6-18-7-8-20-14-21(10-9-19(20)13-18)22-11-12-24-23(15-22)16-26(28)25(17-30)27(24)29/h11-12,15-16,18-21H,2-10,13-14H2,1H3/t18-,19?,20-,21?/m1/s1
• InChIKey: FJJQPHYVVLILPR-NFYVFUGESA-N
• XLogP: 8.26
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.56
LogP ≤ 5	8.26
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]-1,3-difluoronaphthalene-2-carbonitrile?

The IUPAC name of 6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3-difluoronaphthalene-2-carbonitrile (CID 20808401) is 6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3-difluoronaphthalene-2-carbonitrile.

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

The canonical SMILES for 6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3-difluoronaphthalene-2-carbonitrile is CCCCCC[C@@H]1CC[C@@H]2CC(c3ccc4c(F)c(C#N)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]-1,3-difluoronaphthalene-2-carbonitrile?

The InChIKey is FJJQPHYVVLILPR-NFYVFUGESA-N. The full InChI is InChI=1S/C27H33F2N/c1-2-3-4-5-6-18-7-8-20-14-21(10-9-19(20)13-18)22-11-12-24-23(15-22)16-26(28)25(17-30)27(24)29/h11-12,15-16,18-21H,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]-1,3-difluoronaphthalene-2-carbonitrile?

6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3-difluoronaphthalene-2-carbonitrile has a molecular weight of 409.56 g/mol, XLogP of 8.26, 6 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]-1,3-difluoronaphthalene-2-carbonitrile is sourced from PubChem (CID 20808401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).