(2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]borinic acid

C15H4BF9O2 — CID 141052415

IUPAC(2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]borinic acid
SMILESOB(OC1C(F)=C(F)c2c1ccc(F)c2F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H4BF9O2/c17-4-2-1-3-5(7(4)18)8(19)14(25)15(3)27-16(26)6-9(20)11(22)13(24)12(23)10(6)21/h1-2,15,26H
InChIKeyIJWARPMLPGBYRA-UHFFFAOYSA-N
MW397.99 g/mol
LogP3.73
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]borinic acid

(2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]borinic acid (PubChem CID 141052415) has the molecular formula C15H4BF9O2 and a molecular weight of 397.99 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]borinic acid.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]borinic acid
PubChem CID141052415
Molecular FormulaC15H4BF9O2
Molecular Weight397.99 g/mol
Exact Mass398.02
IUPAC Name(2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]borinic acid
SMILESOB(OC1C(F)=C(F)c2c1ccc(F)c2F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H4BF9O2/c17-4-2-1-3-5(7(4)18)8(19)14(25)15(3)27-16(26)6-9(20)11(22)13(24)12(23)10(6)21/h1-2,15,26H
InChIKeyIJWARPMLPGBYRA-UHFFFAOYSA-N
XLogP3.73
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.99
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

(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
(2,3,4,5-tetrafluoro-1H-inden-1-yl)boronic acid
CID 141052406
(2,5-difluorophenoxy)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]-(2,3,4-trifluorophenyl)borane
CID 141052492
(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxy-(2,3,4,5-tetrafluoro-1H-inden-1-yl)borinic acid
CID 141052424
2,3,4,5-tetrafluoro-1-methyl-1H-indene
CID 126756473
(2,3,4,5,6-pentafluoro-9H-fluoren-1-yl)oxy-(2,3,4,5-tetrafluoro-1H-inden-1-yl)borinic acid
CID 141052266
(2,3,4,5,6-pentafluorophenyl)-[2-(2,3,4-trifluorophenyl)phenoxy]borinic acid
CID 141042322
(2-fluoro-1H-inden-1-yl)oxy-(2,3,4,5,6-pentafluoronaphthalen-1-yl)oxy-(2,3,4,5-tetrafluoro-1H-inden-1-yl)borane
CID 141052268
(3,4-difluorophenoxy)-(2,3,4,5,6-pentafluoronaphthalen-1-yl)oxy-(2,3,4,5-tetrafluoro-1H-inden-1-yl)borane
CID 141052337
[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-bis(2,3,6-trifluorophenyl)borane
CID 164532168
(2,3,4,5,6-pentafluorophenyl)-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borinic acid
CID 141042479
(3,4-difluoro-2-methoxyphenyl)-methoxyborinic acid
CID 145222116

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]borinic acid?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]borinic acid (CID 141052415) is (2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]borinic acid.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]borinic acid?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]borinic acid is OB(OC1C(F)=C(F)c2c1ccc(F)c2F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]borinic acid?
The InChIKey is IJWARPMLPGBYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H4BF9O2/c17-4-2-1-3-5(7(4)18)8(19)14(25)15(3)27-16(26)6-9(20)11(22)13(24)12(23)10(6)21/h1-2,15,26H.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]borinic acid?
(2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]borinic acid has a molecular weight of 397.99 g/mol, XLogP of 3.73, 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-pentafluorophenyl)-[(2,3,4,5-tetrafluoro-1H-inden-1-yl)oxy]borinic acid is sourced from PubChem (CID 141052415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).