(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxy-(2,3,4,5-tetrafluoro-1H-inden-1-yl)borinic acid

C19H4BF11O2 — CID 141052424

About (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxy-(2,3,4,5-tetrafluoro-1H-inden-1-yl)borinic acid

(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxy-(2,3,4,5-tetrafluoro-1H-inden-1-yl)borinic acid (PubChem CID 141052424) has the molecular formula C19H4BF11O2 and a molecular weight of 484.03 g/mol. Its IUPAC name is (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxy-(2,3,4,5-tetrafluoro-1H-inden-1-yl)borinic acid.

Molecular Properties

• Compound Name: (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxy-(2,3,4,5-tetrafluoro-1H-inden-1-yl)borinic acid
• PubChem CID: 141052424
• Molecular Formula: C19H4BF11O2
• Molecular Weight: 484.03 g/mol
• Exact Mass: 484.01
• IUPAC Name: (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxy-(2,3,4,5-tetrafluoro-1H-inden-1-yl)borinic acid
• SMILES: OB(Oc1c(F)c(F)c(F)c2c(F)c(F)c(F)c(F)c12)C1C(F)=C(F)c2c1ccc(F)c2F
• InChI: InChI=1S/C19H4BF11O2/c21-4-2-1-3-5(9(4)22)10(23)14(27)8(3)20(32)33-19-7-6(12(25)17(30)18(19)31)11(24)15(28)16(29)13(7)26/h1-2,8,32H
• InChIKey: DSZCYDUNMHKKHE-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.03
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxy-(2,3,4,5-tetrafluoro-1H-inden-1-yl)borinic acid?

The IUPAC name of (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxy-(2,3,4,5-tetrafluoro-1H-inden-1-yl)borinic acid (CID 141052424) is (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxy-(2,3,4,5-tetrafluoro-1H-inden-1-yl)borinic acid.

What is the SMILES notation for (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxy-(2,3,4,5-tetrafluoro-1H-inden-1-yl)borinic acid?

The canonical SMILES for (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxy-(2,3,4,5-tetrafluoro-1H-inden-1-yl)borinic acid is OB(Oc1c(F)c(F)c(F)c2c(F)c(F)c(F)c(F)c12)C1C(F)=C(F)c2c1ccc(F)c2F.

What is the InChIKey of (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxy-(2,3,4,5-tetrafluoro-1H-inden-1-yl)borinic acid?

The InChIKey is DSZCYDUNMHKKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H4BF11O2/c21-4-2-1-3-5(9(4)22)10(23)14(27)8(3)20(32)33-19-7-6(12(25)17(30)18(19)31)11(24)15(28)16(29)13(7)26/h1-2,8,32H.

What are the key properties of (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxy-(2,3,4,5-tetrafluoro-1H-inden-1-yl)borinic acid?

(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxy-(2,3,4,5-tetrafluoro-1H-inden-1-yl)borinic acid has a molecular weight of 484.03 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxy-(2,3,4,5-tetrafluoro-1H-inden-1-yl)borinic acid is sourced from PubChem (CID 141052424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).