2,6-difluoro-4-[6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile

C28H39F2N — CID 139837260

About 2,6-difluoro-4-[6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile

2,6-difluoro-4-[6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile (PubChem CID 139837260) has the molecular formula C28H39F2N and a molecular weight of 427.62 g/mol. Its IUPAC name is 2,6-difluoro-4-[6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2,6-difluoro-4-[6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
• PubChem CID: 139837260
• Molecular Formula: C28H39F2N
• Molecular Weight: 427.62 g/mol
• Exact Mass: 427.31
• IUPAC Name: 2,6-difluoro-4-[6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
• SMILES: CCCCCC1CCC(C2CCC3CC(c4cc(F)c(C#N)c(F)c4)CCC3C2)CC1
• InChI: InChI=1S/C28H39F2N/c1-2-3-4-5-19-6-8-20(9-7-19)21-10-11-23-15-24(13-12-22(23)14-21)25-16-27(29)26(18-31)28(30)17-25/h16-17,19-24H,2-15H2,1H3
• InChIKey: MGWXSBNVJBRTLP-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.62
LogP ≤ 5	8.52
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 2,6-difluoro-4-[6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile?

The IUPAC name of 2,6-difluoro-4-[6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile (CID 139837260) is 2,6-difluoro-4-[6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile.

What is the SMILES notation for 2,6-difluoro-4-[6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile?

The canonical SMILES for 2,6-difluoro-4-[6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile is CCCCCC1CCC(C2CCC3CC(c4cc(F)c(C#N)c(F)c4)CCC3C2)CC1.

What is the InChIKey of 2,6-difluoro-4-[6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile?

The InChIKey is MGWXSBNVJBRTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F2N/c1-2-3-4-5-19-6-8-20(9-7-19)21-10-11-23-15-24(13-12-22(23)14-21)25-16-27(29)26(18-31)28(30)17-25/h16-17,19-24H,2-15H2,1H3.

What are the key properties of 2,6-difluoro-4-[6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile?

2,6-difluoro-4-[6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile has a molecular weight of 427.62 g/mol, XLogP of 8.52, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-4-[6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile is sourced from PubChem (CID 139837260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).