2-[2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexyl-1,3-dioxane

C31H36F4O2 — CID 139872802

About 2-[2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexyl-1,3-dioxane

2-[2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexyl-1,3-dioxane (PubChem CID 139872802) has the molecular formula C31H36F4O2 and a molecular weight of 516.62 g/mol. Its IUPAC name is 2-[2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexyl-1,3-dioxane
• PubChem CID: 139872802
• Molecular Formula: C31H36F4O2
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.27
• IUPAC Name: 2-[2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexyl-1,3-dioxane
• SMILES: CCCCCCC1COC(CCc2ccc3c(F)c(CCc4ccc(C(F)(F)F)cc4)ccc3c2)OC1
• InChI: InChI=1S/C31H36F4O2/c1-2-3-4-5-6-24-20-36-29(37-21-24)18-11-23-10-17-28-26(19-23)14-13-25(30(28)32)12-7-22-8-15-27(16-9-22)31(33,34)35/h8-10,13-17,19,24,29H,2-7,11-12,18,20-21H2,1H3
• InChIKey: ZJECXLFGXMXWIC-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexyl-1,3-dioxane?

The IUPAC name of 2-[2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexyl-1,3-dioxane (CID 139872802) is 2-[2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexyl-1,3-dioxane.

What is the SMILES notation for 2-[2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexyl-1,3-dioxane?

The canonical SMILES for 2-[2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexyl-1,3-dioxane is CCCCCCC1COC(CCc2ccc3c(F)c(CCc4ccc(C(F)(F)F)cc4)ccc3c2)OC1.

What is the InChIKey of 2-[2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexyl-1,3-dioxane?

The InChIKey is ZJECXLFGXMXWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F4O2/c1-2-3-4-5-6-24-20-36-29(37-21-24)18-11-23-10-17-28-26(19-23)14-13-25(30(28)32)12-7-22-8-15-27(16-9-22)31(33,34)35/h8-10,13-17,19,24,29H,2-7,11-12,18,20-21H2,1H3.

What are the key properties of 2-[2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexyl-1,3-dioxane?

2-[2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexyl-1,3-dioxane has a molecular weight of 516.62 g/mol, XLogP of 8.68, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexyl-1,3-dioxane is sourced from PubChem (CID 139872802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).