2-[6-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]oxane

C35H19F11O2 — CID 138458804

About 2-[6-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]oxane

2-[6-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]oxane (PubChem CID 138458804) has the molecular formula C35H19F11O2 and a molecular weight of 680.51 g/mol. Its IUPAC name is 2-[6-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]oxane.

Molecular Properties

• Compound Name: 2-[6-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]oxane
• PubChem CID: 138458804
• Molecular Formula: C35H19F11O2
• Molecular Weight: 680.51 g/mol
• Exact Mass: 680.12
• IUPAC Name: 2-[6-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]oxane
• SMILES: Fc1cc2cc(OC(F)(F)c3c(F)cc(-c4c(F)cc5cc(C6CCCCO6)ccc5c4F)cc3F)ccc2c(F)c1C#CC(F)(F)F
• InChI: InChI=1S/C35H19F11O2/c36-25-13-19-12-21(5-7-22(19)32(40)24(25)8-9-34(42,43)44)48-35(45,46)31-27(38)15-20(16-28(31)39)30-26(37)14-18-11-17(4-6-23(18)33(30)41)29-3-1-2-10-47-29/h4-7,11-16,29H,1-3,10H2
• InChIKey: NETGVPVAFQNUNB-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.51
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]oxane?

The IUPAC name of 2-[6-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]oxane (CID 138458804) is 2-[6-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]oxane.

What is the SMILES notation for 2-[6-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]oxane?

The canonical SMILES for 2-[6-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]oxane is Fc1cc2cc(OC(F)(F)c3c(F)cc(-c4c(F)cc5cc(C6CCCCO6)ccc5c4F)cc3F)ccc2c(F)c1C#CC(F)(F)F.

What is the InChIKey of 2-[6-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]oxane?

The InChIKey is NETGVPVAFQNUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H19F11O2/c36-25-13-19-12-21(5-7-22(19)32(40)24(25)8-9-34(42,43)44)48-35(45,46)31-27(38)15-20(16-28(31)39)30-26(37)14-18-11-17(4-6-23(18)33(30)41)29-3-1-2-10-47-29/h4-7,11-16,29H,1-3,10H2.

What are the key properties of 2-[6-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]oxane?

2-[6-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]oxane has a molecular weight of 680.51 g/mol, XLogP of 10.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-5,7-difluoronaphthalen-2-yl]oxane is sourced from PubChem (CID 138458804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).