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

C22H10BF15O — CID 87993620

IUPACethoxyethane;tris(2,3,4,5,6-pentafluorophenyl)borane
SMILESCCOCC.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.C4H10O/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;1-3-5-4-2/h;3-4H2,1-2H3
InChIKeyVFVOXTITHWGSMF-UHFFFAOYSA-N
MW586.10 g/mol
LogP5.33
Rot. Bonds5

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

ethoxyethane;tris(2,3,4,5,6-pentafluorophenyl)borane (PubChem CID 87993620) has the molecular formula C22H10BF15O and a molecular weight of 586.10 g/mol. Its IUPAC name is ethoxyethane;tris(2,3,4,5,6-pentafluorophenyl)borane.

Molecular Properties

Compound Nameethoxyethane;tris(2,3,4,5,6-pentafluorophenyl)borane
PubChem CID87993620
Molecular FormulaC22H10BF15O
Molecular Weight586.10 g/mol
Exact Mass586.06
IUPAC Nameethoxyethane;tris(2,3,4,5,6-pentafluorophenyl)borane
SMILESCCOCC.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.C4H10O/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;1-3-5-4-2/h;3-4H2,1-2H3
InChIKeyVFVOXTITHWGSMF-UHFFFAOYSA-N
XLogP5.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.10
LogP ≤ 55.33
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 ethoxyethane;tris(2,3,4,5,6-pentafluorophenyl)borane?
The IUPAC name of ethoxyethane;tris(2,3,4,5,6-pentafluorophenyl)borane (CID 87993620) is ethoxyethane;tris(2,3,4,5,6-pentafluorophenyl)borane.
What is the SMILES notation for ethoxyethane;tris(2,3,4,5,6-pentafluorophenyl)borane?
The canonical SMILES for ethoxyethane;tris(2,3,4,5,6-pentafluorophenyl)borane is CCOCC.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 ethoxyethane;tris(2,3,4,5,6-pentafluorophenyl)borane?
The InChIKey is VFVOXTITHWGSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18BF15.C4H10O/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;1-3-5-4-2/h;3-4H2,1-2H3.
What are the key properties of ethoxyethane;tris(2,3,4,5,6-pentafluorophenyl)borane?
ethoxyethane;tris(2,3,4,5,6-pentafluorophenyl)borane has a molecular weight of 586.10 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxyethane;tris(2,3,4,5,6-pentafluorophenyl)borane is sourced from PubChem (CID 87993620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).