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

C26H31F2N — CID 20808300

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

3-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoronaphthalene-2-carbonitrile (PubChem CID 20808300) has the molecular formula C26H31F2N and a molecular weight of 395.54 g/mol. Its IUPAC name is 3-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoronaphthalene-2-carbonitrile.

Molecular Properties

• Compound Name: 3-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoronaphthalene-2-carbonitrile
• PubChem CID: 20808300
• Molecular Formula: C26H31F2N
• Molecular Weight: 395.54 g/mol
• Exact Mass: 395.24
• IUPAC Name: 3-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoronaphthalene-2-carbonitrile
• SMILES: CCCCC[C@@H]1CC[C@@H]2CC(c3cc4cccc(F)c4c(F)c3C#N)CCC2C1
• InChI: InChI=1S/C26H31F2N/c1-2-3-4-6-17-9-10-19-14-20(12-11-18(19)13-17)22-15-21-7-5-8-24(27)25(21)26(28)23(22)16-29/h5,7-8,15,17-20H,2-4,6,9-14H2,1H3/t17-,18?,19-,20?/m1/s1
• InChIKey: FOSXJOKWBQGWPZ-ADEKHHIBSA-N
• XLogP: 7.87
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.54
LogP ≤ 5	7.87
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 3-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoronaphthalene-2-carbonitrile?

The IUPAC name of 3-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoronaphthalene-2-carbonitrile (CID 20808300) is 3-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoronaphthalene-2-carbonitrile.

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

The canonical SMILES for 3-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoronaphthalene-2-carbonitrile is CCCCC[C@@H]1CC[C@@H]2CC(c3cc4cccc(F)c4c(F)c3C#N)CCC2C1.

What is the InChIKey of 3-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoronaphthalene-2-carbonitrile?

The InChIKey is FOSXJOKWBQGWPZ-ADEKHHIBSA-N. The full InChI is InChI=1S/C26H31F2N/c1-2-3-4-6-17-9-10-19-14-20(12-11-18(19)13-17)22-15-21-7-5-8-24(27)25(21)26(28)23(22)16-29/h5,7-8,15,17-20H,2-4,6,9-14H2,1H3/t17-,18?,19-,20?/m1/s1.

What are the key properties of 3-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoronaphthalene-2-carbonitrile?

3-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoronaphthalene-2-carbonitrile has a molecular weight of 395.54 g/mol, XLogP of 7.87, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoronaphthalene-2-carbonitrile is sourced from PubChem (CID 20808300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).