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

C26H31F5O — CID 22384538

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

1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethoxy)naphthalene (PubChem CID 22384538) has the molecular formula C26H31F5O and a molecular weight of 454.52 g/mol. Its IUPAC name is 1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethoxy)naphthalene.

Molecular Properties

• Compound Name: 1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethoxy)naphthalene
• PubChem CID: 22384538
• Molecular Formula: C26H31F5O
• Molecular Weight: 454.52 g/mol
• Exact Mass: 454.23
• IUPAC Name: 1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethoxy)naphthalene
• SMILES: CCCCCC1CCC2CC(c3ccc4c(F)c(OC(F)(F)F)c(F)cc4c3)CCC2C1
• InChI: InChI=1S/C26H31F5O/c1-2-3-4-5-16-6-7-18-13-19(9-8-17(18)12-16)20-10-11-22-21(14-20)15-23(27)25(24(22)28)32-26(29,30)31/h10-11,14-19H,2-9,12-13H2,1H3
• InChIKey: PTPAVSFFPDQMNC-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.52
LogP ≤ 5	8.90
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 1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethoxy)naphthalene?

The IUPAC name of 1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethoxy)naphthalene (CID 22384538) is 1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethoxy)naphthalene.

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

The canonical SMILES for 1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethoxy)naphthalene is CCCCCC1CCC2CC(c3ccc4c(F)c(OC(F)(F)F)c(F)cc4c3)CCC2C1.

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

The InChIKey is PTPAVSFFPDQMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F5O/c1-2-3-4-5-16-6-7-18-13-19(9-8-17(18)12-16)20-10-11-22-21(14-20)15-23(27)25(24(22)28)32-26(29,30)31/h10-11,14-19H,2-9,12-13H2,1H3.

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

1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethoxy)naphthalene has a molecular weight of 454.52 g/mol, XLogP of 8.90, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(trifluoromethoxy)naphthalene is sourced from PubChem (CID 22384538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).