oxolane;tris(2,3,4,5,6-pentafluorophenyl)borane

C22H8BF15O — CID 16720466

IUPACoxolane;tris(2,3,4,5,6-pentafluorophenyl)borane
SMILESC1CCOC1.Fc1c(F)c(F)c(B(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C18BF15.C4H8O/c20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25;1-2-4-5-3-1/h;1-4H2
InChIKeyYVMRJBOTOVWFJC-UHFFFAOYSA-N
MW584.09 g/mol
LogP5.09
Rot. Bonds3

About oxolane;tris(2,3,4,5,6-pentafluorophenyl)borane

oxolane;tris(2,3,4,5,6-pentafluorophenyl)borane (PubChem CID 16720466) has the molecular formula C22H8BF15O and a molecular weight of 584.09 g/mol. Its IUPAC name is oxolane;tris(2,3,4,5,6-pentafluorophenyl)borane.

Molecular Properties

Compound Nameoxolane;tris(2,3,4,5,6-pentafluorophenyl)borane
PubChem CID16720466
Molecular FormulaC22H8BF15O
Molecular Weight584.09 g/mol
Exact Mass584.04
IUPAC Nameoxolane;tris(2,3,4,5,6-pentafluorophenyl)borane
SMILESC1CCOC1.Fc1c(F)c(F)c(B(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C18BF15.C4H8O/c20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25;1-2-4-5-3-1/h;1-4H2
InChIKeyYVMRJBOTOVWFJC-UHFFFAOYSA-N
XLogP5.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.09
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of oxolane;tris(2,3,4,5,6-pentafluorophenyl)borane?
The IUPAC name of oxolane;tris(2,3,4,5,6-pentafluorophenyl)borane (CID 16720466) is oxolane;tris(2,3,4,5,6-pentafluorophenyl)borane.
What is the SMILES notation for oxolane;tris(2,3,4,5,6-pentafluorophenyl)borane?
The canonical SMILES for oxolane;tris(2,3,4,5,6-pentafluorophenyl)borane is C1CCOC1.Fc1c(F)c(F)c(B(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of oxolane;tris(2,3,4,5,6-pentafluorophenyl)borane?
The InChIKey is YVMRJBOTOVWFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18BF15.C4H8O/c20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25;1-2-4-5-3-1/h;1-4H2.
What are the key properties of oxolane;tris(2,3,4,5,6-pentafluorophenyl)borane?
oxolane;tris(2,3,4,5,6-pentafluorophenyl)borane has a molecular weight of 584.09 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for oxolane;tris(2,3,4,5,6-pentafluorophenyl)borane is sourced from PubChem (CID 16720466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).