2-[4-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane

C25H18F6O3 — CID 138459014

About 2-[4-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane

2-[4-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane (PubChem CID 138459014) has the molecular formula C25H18F6O3 and a molecular weight of 480.40 g/mol. Its IUPAC name is 2-[4-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane
• PubChem CID: 138459014
• Molecular Formula: C25H18F6O3
• Molecular Weight: 480.40 g/mol
• Exact Mass: 480.12
• IUPAC Name: 2-[4-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane
• SMILES: COCC1COC(c2ccc(-c3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)c(F)c2)OC1
• InChI: InChI=1S/C25H18F6O3/c1-32-11-14-12-33-24(34-13-14)16-3-4-18(21(26)9-16)15-2-5-19-17(8-15)10-22(27)20(23(19)28)6-7-25(29,30)31/h2-5,8-10,14,24H,11-13H2,1H3
• InChIKey: RAHZILIBKDNACL-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.40
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane?

The IUPAC name of 2-[4-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane (CID 138459014) is 2-[4-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane.

What is the SMILES notation for 2-[4-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane?

The canonical SMILES for 2-[4-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane is COCC1COC(c2ccc(-c3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)c(F)c2)OC1.

What is the InChIKey of 2-[4-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane?

The InChIKey is RAHZILIBKDNACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6O3/c1-32-11-14-12-33-24(34-13-14)16-3-4-18(21(26)9-16)15-2-5-19-17(8-15)10-22(27)20(23(19)28)6-7-25(29,30)31/h2-5,8-10,14,24H,11-13H2,1H3.

What are the key properties of 2-[4-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane?

2-[4-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane has a molecular weight of 480.40 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane is sourced from PubChem (CID 138459014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).