4-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorobenzonitrile

C21H25F2NO — CID 139865096

About 4-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorobenzonitrile

4-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorobenzonitrile (PubChem CID 139865096) has the molecular formula C21H25F2NO and a molecular weight of 345.43 g/mol. Its IUPAC name is 4-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorobenzonitrile
• PubChem CID: 139865096
• Molecular Formula: C21H25F2NO
• Molecular Weight: 345.43 g/mol
• Exact Mass: 345.19
• IUPAC Name: 4-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorobenzonitrile
• SMILES: C/C=C/COC1CCC2CC(c3cc(F)c(C#N)c(F)c3)CCC2C1
• InChI: InChI=1S/C21H25F2NO/c1-2-3-8-25-18-7-6-14-9-15(4-5-16(14)10-18)17-11-20(22)19(13-24)21(23)12-17/h2-3,11-12,14-16,18H,4-10H2,1H3/b3-2+
• InChIKey: IJVKYNWGJMTHST-NSCUHMNNSA-N
• XLogP: 5.48
• TPSA: 33.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	345.43
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorobenzonitrile?

The IUPAC name of 4-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorobenzonitrile (CID 139865096) is 4-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorobenzonitrile.

What is the SMILES notation for 4-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorobenzonitrile?

The canonical SMILES for 4-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorobenzonitrile is C/C=C/COC1CCC2CC(c3cc(F)c(C#N)c(F)c3)CCC2C1.

What is the InChIKey of 4-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorobenzonitrile?

The InChIKey is IJVKYNWGJMTHST-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H25F2NO/c1-2-3-8-25-18-7-6-14-9-15(4-5-16(14)10-18)17-11-20(22)19(13-24)21(23)12-17/h2-3,11-12,14-16,18H,4-10H2,1H3/b3-2+.

What are the key properties of 4-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorobenzonitrile?

4-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorobenzonitrile has a molecular weight of 345.43 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(E)-but-2-enoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 139865096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).