2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C29H36F4O — CID 22383648

About 2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 22383648) has the molecular formula C29H36F4O and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 22383648
• Molecular Formula: C29H36F4O
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.27
• IUPAC Name: 2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCCCCC1CCC2CC(c3ccc(-c4ccc(OC(F)(F)F)cc4)c(F)c3)CCC2C1
• InChI: InChI=1S/C29H36F4O/c1-2-3-4-5-6-20-7-8-23-18-24(10-9-22(23)17-20)25-13-16-27(28(30)19-25)21-11-14-26(15-12-21)34-29(31,32)33/h11-16,19-20,22-24H,2-10,17-18H2,1H3
• InChIKey: PPKDVGRLKFCORE-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	9.66
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-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 22383648) is 2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCCC1CCC2CC(c3ccc(-c4ccc(OC(F)(F)F)cc4)c(F)c3)CCC2C1.

What is the InChIKey of 2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is PPKDVGRLKFCORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F4O/c1-2-3-4-5-6-20-7-8-23-18-24(10-9-22(23)17-20)25-13-16-27(28(30)19-25)21-11-14-26(15-12-21)34-29(31,32)33/h11-16,19-20,22-24H,2-10,17-18H2,1H3.

What are the key properties of 2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 476.60 g/mol, XLogP of 9.66, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 22383648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).