4-[(2R,4aR,6R,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile

C24H34FN — CID 20809571

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

4-[(2R,4aR,6R,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile (PubChem CID 20809571) has the molecular formula C24H34FN and a molecular weight of 355.54 g/mol. Its IUPAC name is 4-[(2R,4aR,6R,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[(2R,4aR,6R,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile
• PubChem CID: 20809571
• Molecular Formula: C24H34FN
• Molecular Weight: 355.54 g/mol
• Exact Mass: 355.27
• IUPAC Name: 4-[(2R,4aR,6R,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile
• SMILES: CCCCCCC[C@@H]1CC[C@@H]2C[C@H](c3ccc(C#N)c(F)c3)CC[C@@H]2C1
• InChI: InChI=1S/C24H34FN/c1-2-3-4-5-6-7-18-8-9-20-15-21(11-10-19(20)14-18)22-12-13-23(17-26)24(25)16-22/h12-13,16,18-21H,2-11,14-15H2,1H3/t18-,19-,20-,21-/m1/s1
• InChIKey: CPFUCRQACIAFQC-XRXFAXGQSA-N
• XLogP: 7.36
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	355.54
LogP ≤ 5	7.36
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 4-[(2R,4aR,6R,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[(2R,4aR,6R,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile (CID 20809571) is 4-[(2R,4aR,6R,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile.

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

The canonical SMILES for 4-[(2R,4aR,6R,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile is CCCCCCC[C@@H]1CC[C@@H]2C[C@H](c3ccc(C#N)c(F)c3)CC[C@@H]2C1.

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

The InChIKey is CPFUCRQACIAFQC-XRXFAXGQSA-N. The full InChI is InChI=1S/C24H34FN/c1-2-3-4-5-6-7-18-8-9-20-15-21(11-10-19(20)14-18)22-12-13-23(17-26)24(25)16-22/h12-13,16,18-21H,2-11,14-15H2,1H3/t18-,19-,20-,21-/m1/s1.

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

4-[(2R,4aR,6R,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile has a molecular weight of 355.54 g/mol, XLogP of 7.36, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,4aR,6R,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 20809571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).