(2,5-difluorophenoxy)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]-(2,3,4-trifluorophenyl)borane

C21H8BF9O2 — CID 141052492

IUPAC(2,5-difluorophenoxy)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]-(2,3,4-trifluorophenyl)borane
SMILESFC1=C(F)C(OB(Oc2cc(F)ccc2F)c2ccc(F)c(F)c2F)c2ccc(F)c(F)c21
InChIInChI=1S/C21H8BF9O2/c23-8-1-4-11(24)14(7-8)32-22(10-3-6-13(26)18(29)16(10)27)33-21-9-2-5-12(25)17(28)15(9)19(30)20(21)31/h1-7,21H
InChIKeyNTNZNTKUBTXXHU-UHFFFAOYSA-N
MW474.09 g/mol
LogP5.81
Rot. Bonds5

About (2,5-difluorophenoxy)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]-(2,3,4-trifluorophenyl)borane

(2,5-difluorophenoxy)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]-(2,3,4-trifluorophenyl)borane (PubChem CID 141052492) has the molecular formula C21H8BF9O2 and a molecular weight of 474.09 g/mol. Its IUPAC name is (2,5-difluorophenoxy)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]-(2,3,4-trifluorophenyl)borane.

Molecular Properties

Compound Name(2,5-difluorophenoxy)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]-(2,3,4-trifluorophenyl)borane
PubChem CID141052492
Molecular FormulaC21H8BF9O2
Molecular Weight474.09 g/mol
Exact Mass474.05
IUPAC Name(2,5-difluorophenoxy)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]-(2,3,4-trifluorophenyl)borane
SMILESFC1=C(F)C(OB(Oc2cc(F)ccc2F)c2ccc(F)c(F)c2F)c2ccc(F)c(F)c21
InChIInChI=1S/C21H8BF9O2/c23-8-1-4-11(24)14(7-8)32-22(10-3-6-13(26)18(29)16(10)27)33-21-9-2-5-12(25)17(28)15(9)19(30)20(21)31/h1-7,21H
InChIKeyNTNZNTKUBTXXHU-UHFFFAOYSA-N
XLogP5.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.09
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]borinic acid
CID 141052415
(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)-(2,3,4,5,6-pentafluorophenoxy)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]borane
CID 141052376
[fluorooxy-(2,3,4-trifluorophenyl)boranyl] hypofluorite
CID 53402040
bis(2,3,4-trifluorophenoxy)-(2,3,5-trifluorophenyl)borane
CID 141042886
(2,5-difluorophenoxy)-(3,4-difluorophenoxy)-(1,2,3,4,5,6,7-heptafluoroinden-1-yl)borane
CID 141052257
(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxy-(2,3,4,5-tetrafluoro-1H-inden-1-yl)borinic acid
CID 141052424
2-(2,5-difluorophenoxy)-5-fluorobenzaldehyde
CID 63269304
2-cyclobutyloxy-1,4-difluorobenzene
CID 130038404
(2,3,4,5,6-pentafluoro-9H-fluoren-1-yl)oxy-(2,3,4,5-tetrafluoro-1H-inden-1-yl)borinic acid
CID 141052266
(2,4-difluorophenoxy)-naphthalen-1-yloxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]borane
CID 141052272
methylperoxy-(2,3,4-trifluorophenyl)borinic acid
CID 141191380
2-bromo-4-(chloromethyl)-1-(2,5-difluorophenoxy)benzene
CID 114062638

Frequently Asked Questions

What is the IUPAC name of (2,5-difluorophenoxy)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]-(2,3,4-trifluorophenyl)borane?
The IUPAC name of (2,5-difluorophenoxy)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]-(2,3,4-trifluorophenyl)borane (CID 141052492) is (2,5-difluorophenoxy)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]-(2,3,4-trifluorophenyl)borane.
What is the SMILES notation for (2,5-difluorophenoxy)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]-(2,3,4-trifluorophenyl)borane?
The canonical SMILES for (2,5-difluorophenoxy)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]-(2,3,4-trifluorophenyl)borane is FC1=C(F)C(OB(Oc2cc(F)ccc2F)c2ccc(F)c(F)c2F)c2ccc(F)c(F)c21.
What is the InChIKey of (2,5-difluorophenoxy)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]-(2,3,4-trifluorophenyl)borane?
The InChIKey is NTNZNTKUBTXXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H8BF9O2/c23-8-1-4-11(24)14(7-8)32-22(10-3-6-13(26)18(29)16(10)27)33-21-9-2-5-12(25)17(28)15(9)19(30)20(21)31/h1-7,21H.
What are the key properties of (2,5-difluorophenoxy)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]-(2,3,4-trifluorophenyl)borane?
(2,5-difluorophenoxy)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]-(2,3,4-trifluorophenyl)borane has a molecular weight of 474.09 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluorophenoxy)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]-(2,3,4-trifluorophenyl)borane is sourced from PubChem (CID 141052492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).