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

C25H24F4O2 — CID 139875165

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

5-ethyl-2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-1,3-dioxane (PubChem CID 139875165) has the molecular formula C25H24F4O2 and a molecular weight of 432.46 g/mol. Its IUPAC name is 5-ethyl-2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-ethyl-2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-1,3-dioxane
• PubChem CID: 139875165
• Molecular Formula: C25H24F4O2
• Molecular Weight: 432.46 g/mol
• Exact Mass: 432.17
• IUPAC Name: 5-ethyl-2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-1,3-dioxane
• SMILES: CCC1COC(c2ccc3c(F)c(CCc4ccc(C(F)(F)F)cc4)ccc3c2)OC1
• InChI: InChI=1S/C25H24F4O2/c1-2-16-14-30-24(31-15-16)20-9-12-22-19(13-20)8-7-18(23(22)26)6-3-17-4-10-21(11-5-17)25(27,28)29/h4-5,7-13,16,24H,2-3,6,14-15H2,1H3
• InChIKey: PUKBPRINJVBHEG-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.46
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 5-ethyl-2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-1,3-dioxane (CID 139875165) is 5-ethyl-2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-1,3-dioxane.

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

The canonical SMILES for 5-ethyl-2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-1,3-dioxane is CCC1COC(c2ccc3c(F)c(CCc4ccc(C(F)(F)F)cc4)ccc3c2)OC1.

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

The InChIKey is PUKBPRINJVBHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4O2/c1-2-16-14-30-24(31-15-16)20-9-12-22-19(13-20)8-7-18(23(22)26)6-3-17-4-10-21(11-5-17)25(27,28)29/h4-5,7-13,16,24H,2-3,6,14-15H2,1H3.

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

5-ethyl-2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-1,3-dioxane has a molecular weight of 432.46 g/mol, XLogP of 6.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-1,3-dioxane is sourced from PubChem (CID 139875165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).