1-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-4-(4-methylcyclohexyl)-2,6,7-trioxabicyclo[2.2.2]octane

C26H23F7O4 — CID 138458220

About 1-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-4-(4-methylcyclohexyl)-2,6,7-trioxabicyclo[2.2.2]octane

1-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-4-(4-methylcyclohexyl)-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 138458220) has the molecular formula C26H23F7O4 and a molecular weight of 532.45 g/mol. Its IUPAC name is 1-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-4-(4-methylcyclohexyl)-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

• Compound Name: 1-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-4-(4-methylcyclohexyl)-2,6,7-trioxabicyclo[2.2.2]octane
• PubChem CID: 138458220
• Molecular Formula: C26H23F7O4
• Molecular Weight: 532.45 g/mol
• Exact Mass: 532.15
• IUPAC Name: 1-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-4-(4-methylcyclohexyl)-2,6,7-trioxabicyclo[2.2.2]octane
• SMILES: CC1CCC(C23COC(C(F)(F)Oc4ccc5c(F)c(C#CC(F)(F)F)c(F)cc5c4)(OC2)OC3)CC1
• InChI: InChI=1S/C26H23F7O4/c1-15-2-4-17(5-3-15)23-12-34-26(35-13-23,36-14-23)25(32,33)37-18-6-7-19-16(10-18)11-21(27)20(22(19)28)8-9-24(29,30)31/h6-7,10-11,15,17H,2-5,12-14H2,1H3
• InChIKey: QHRKAPYELGHYPR-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.45
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-4-(4-methylcyclohexyl)-2,6,7-trioxabicyclo[2.2.2]octane?

The IUPAC name of 1-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-4-(4-methylcyclohexyl)-2,6,7-trioxabicyclo[2.2.2]octane (CID 138458220) is 1-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-4-(4-methylcyclohexyl)-2,6,7-trioxabicyclo[2.2.2]octane.

What is the SMILES notation for 1-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-4-(4-methylcyclohexyl)-2,6,7-trioxabicyclo[2.2.2]octane?

The canonical SMILES for 1-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-4-(4-methylcyclohexyl)-2,6,7-trioxabicyclo[2.2.2]octane is CC1CCC(C23COC(C(F)(F)Oc4ccc5c(F)c(C#CC(F)(F)F)c(F)cc5c4)(OC2)OC3)CC1.

What is the InChIKey of 1-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-4-(4-methylcyclohexyl)-2,6,7-trioxabicyclo[2.2.2]octane?

The InChIKey is QHRKAPYELGHYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F7O4/c1-15-2-4-17(5-3-15)23-12-34-26(35-13-23,36-14-23)25(32,33)37-18-6-7-19-16(10-18)11-21(27)20(22(19)28)8-9-24(29,30)31/h6-7,10-11,15,17H,2-5,12-14H2,1H3.

What are the key properties of 1-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-4-(4-methylcyclohexyl)-2,6,7-trioxabicyclo[2.2.2]octane?

1-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-4-(4-methylcyclohexyl)-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 532.45 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-4-(4-methylcyclohexyl)-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 138458220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).