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

C31H17F11O3 — CID 138468147

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

2-[4-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane (PubChem CID 138468147) has the molecular formula C31H17F11O3 and a molecular weight of 646.45 g/mol. Its IUPAC name is 2-[4-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
• PubChem CID: 138468147
• Molecular Formula: C31H17F11O3
• Molecular Weight: 646.45 g/mol
• Exact Mass: 646.10
• IUPAC Name: 2-[4-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
• SMILES: CC1COC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c5c(F)c(C#CC(F)(F)F)c(F)cc5c4)c(F)c3)c(F)c2)OC1
• InChI: InChI=1S/C31H17F11O3/c1-14-12-43-29(44-13-14)15-2-3-19(21(32)7-15)16-8-24(35)27(25(36)9-16)31(41,42)45-18-6-17-10-22(33)20(4-5-30(38,39)40)28(37)26(17)23(34)11-18/h2-3,6-11,14,29H,12-13H2,1H3
• InChIKey: WHDNPLFDGAMZRR-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.45
LogP ≤ 5	9.06
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-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane?

The IUPAC name of 2-[4-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane (CID 138468147) is 2-[4-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane.

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

The canonical SMILES for 2-[4-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane is CC1COC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c5c(F)c(C#CC(F)(F)F)c(F)cc5c4)c(F)c3)c(F)c2)OC1.

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

The InChIKey is WHDNPLFDGAMZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17F11O3/c1-14-12-43-29(44-13-14)15-2-3-19(21(32)7-15)16-8-24(35)27(25(36)9-16)31(41,42)45-18-6-17-10-22(33)20(4-5-30(38,39)40)28(37)26(17)23(34)11-18/h2-3,6-11,14,29H,12-13H2,1H3.

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

2-[4-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane has a molecular weight of 646.45 g/mol, XLogP of 9.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane is sourced from PubChem (CID 138468147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).