4-(6-but-3-enyl-1,1,3,3-tetradeuterio-2,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-2-fluorobenzonitrile

C21H26FN — CID 58839698

About 4-(6-but-3-enyl-1,1,3,3-tetradeuterio-2,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-2-fluorobenzonitrile

4-(6-but-3-enyl-1,1,3,3-tetradeuterio-2,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-2-fluorobenzonitrile (PubChem CID 58839698) has the molecular formula C21H26FN and a molecular weight of 315.47 g/mol. Its IUPAC name is 4-(6-but-3-enyl-1,1,3,3-tetradeuterio-2,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-(6-but-3-enyl-1,1,3,3-tetradeuterio-2,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-2-fluorobenzonitrile
• PubChem CID: 58839698
• Molecular Formula: C21H26FN
• Molecular Weight: 315.47 g/mol
• Exact Mass: 315.23
• IUPAC Name: 4-(6-but-3-enyl-1,1,3,3-tetradeuterio-2,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-2-fluorobenzonitrile
• SMILES: [2H]C1([2H])CC2CC(CCC=C)CCC2C([2H])([2H])C1c1ccc(C#N)c(F)c1
• InChI: InChI=1S/C21H26FN/c1-2-3-4-15-5-6-17-12-18(8-7-16(17)11-15)19-9-10-20(14-23)21(22)13-19/h2,9-10,13,15-18H,1,3-8,11-12H2/i8D2,12D2
• InChIKey: GOKPZEDHUNIPTL-FJVJJXCISA-N
• XLogP: 5.96
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	315.47
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(6-but-3-enyl-1,1,3,3-tetradeuterio-2,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-2-fluorobenzonitrile?

The IUPAC name of 4-(6-but-3-enyl-1,1,3,3-tetradeuterio-2,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-2-fluorobenzonitrile (CID 58839698) is 4-(6-but-3-enyl-1,1,3,3-tetradeuterio-2,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-2-fluorobenzonitrile.

What is the SMILES notation for 4-(6-but-3-enyl-1,1,3,3-tetradeuterio-2,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-2-fluorobenzonitrile?

The canonical SMILES for 4-(6-but-3-enyl-1,1,3,3-tetradeuterio-2,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-2-fluorobenzonitrile is [2H]C1([2H])CC2CC(CCC=C)CCC2C([2H])([2H])C1c1ccc(C#N)c(F)c1.

What is the InChIKey of 4-(6-but-3-enyl-1,1,3,3-tetradeuterio-2,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-2-fluorobenzonitrile?

The InChIKey is GOKPZEDHUNIPTL-FJVJJXCISA-N. The full InChI is InChI=1S/C21H26FN/c1-2-3-4-15-5-6-17-12-18(8-7-16(17)11-15)19-9-10-20(14-23)21(22)13-19/h2,9-10,13,15-18H,1,3-8,11-12H2/i8D2,12D2.

What are the key properties of 4-(6-but-3-enyl-1,1,3,3-tetradeuterio-2,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-2-fluorobenzonitrile?

4-(6-but-3-enyl-1,1,3,3-tetradeuterio-2,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-2-fluorobenzonitrile has a molecular weight of 315.47 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-but-3-enyl-1,1,3,3-tetradeuterio-2,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 58839698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).