1,6-difluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene

C25H32F2 — CID 142649672

About 1,6-difluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene

1,6-difluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene (PubChem CID 142649672) has the molecular formula C25H32F2 and a molecular weight of 370.53 g/mol. Its IUPAC name is 1,6-difluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene.

Molecular Properties

• Compound Name: 1,6-difluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
• PubChem CID: 142649672
• Molecular Formula: C25H32F2
• Molecular Weight: 370.53 g/mol
• Exact Mass: 370.25
• IUPAC Name: 1,6-difluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
• SMILES: CCCCCC1CCC2CC(c3cc(F)c4ccc(F)cc4c3)CCC2C1
• InChI: InChI=1S/C25H32F2/c1-2-3-4-5-17-6-7-19-13-20(9-8-18(19)12-17)21-14-22-15-23(26)10-11-24(22)25(27)16-21/h10-11,14-20H,2-9,12-13H2,1H3
• InChIKey: HIXJHPMKUIGELW-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.53
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,6-difluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?

The IUPAC name of 1,6-difluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene (CID 142649672) is 1,6-difluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene.

What is the SMILES notation for 1,6-difluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?

The canonical SMILES for 1,6-difluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene is CCCCCC1CCC2CC(c3cc(F)c4ccc(F)cc4c3)CCC2C1.

What is the InChIKey of 1,6-difluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?

The InChIKey is HIXJHPMKUIGELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2/c1-2-3-4-5-17-6-7-19-13-20(9-8-18(19)12-17)21-14-22-15-23(26)10-11-24(22)25(27)16-21/h10-11,14-20H,2-9,12-13H2,1H3.

What are the key properties of 1,6-difluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?

1,6-difluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene has a molecular weight of 370.53 g/mol, XLogP of 8.00, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,6-difluoro-3-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene is sourced from PubChem (CID 142649672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).