(2,3,4,5,6-pentafluorophenyl)-[2-(2,3,4-trifluorophenyl)phenoxy]borinic acid

C18H7BF8O2 — CID 141042322

IUPAC(2,3,4,5,6-pentafluorophenyl)-[2-(2,3,4-trifluorophenyl)phenoxy]borinic acid
SMILESOB(Oc1ccccc1-c1ccc(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H7BF8O2/c20-9-6-5-8(12(21)13(9)22)7-3-1-2-4-10(7)29-19(28)11-14(23)16(25)18(27)17(26)15(11)24/h1-6,28H
InChIKeyZINHUNPXTBUBGO-UHFFFAOYSA-N
MW418.05 g/mol
LogP4.23
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl)-[2-(2,3,4-trifluorophenyl)phenoxy]borinic acid

(2,3,4,5,6-pentafluorophenyl)-[2-(2,3,4-trifluorophenyl)phenoxy]borinic acid (PubChem CID 141042322) has the molecular formula C18H7BF8O2 and a molecular weight of 418.05 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)-[2-(2,3,4-trifluorophenyl)phenoxy]borinic acid.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)-[2-(2,3,4-trifluorophenyl)phenoxy]borinic acid
PubChem CID141042322
Molecular FormulaC18H7BF8O2
Molecular Weight418.05 g/mol
Exact Mass418.04
IUPAC Name(2,3,4,5,6-pentafluorophenyl)-[2-(2,3,4-trifluorophenyl)phenoxy]borinic acid
SMILESOB(Oc1ccccc1-c1ccc(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H7BF8O2/c20-9-6-5-8(12(21)13(9)22)7-3-1-2-4-10(7)29-19(28)11-14(23)16(25)18(27)17(26)15(11)24/h1-6,28H
InChIKeyZINHUNPXTBUBGO-UHFFFAOYSA-N
XLogP4.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.05
LogP ≤ 54.23
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

1,2,3-trifluoro-4-[2-(2,3,4-trifluorophenyl)phenyl]benzene
CID 123622255
(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)-[2-(2,3,5-trifluorophenyl)phenoxy]borinic acid
CID 141042506
[2-(2,3,4,5,6-pentafluorophenyl)phenoxy]boronic acid
CID 158830184
2,3-difluoro-1,4-bis(2-methoxyphenyl)benzene
CID 58004087
2,3-difluoro-4-[2-(trifluoromethoxy)phenyl]phenol
CID 119015626
2-(2,3,4-trifluorophenyl)benzoyl chloride
CID 87480347
1,2-difluoro-3-(2-methoxyphenyl)benzene
CID 57230342
[3-(2,3,4-trifluorophenyl)phenyl]boronic acid
CID 67170317
bis(2,3,4,5,6-pentafluorophenyl)-phenylborane
CID 11327649
(2,3,4,5,6-pentafluorophenyl)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-[2-(2,3,5-trifluorophenyl)phenoxy]borane
CID 141042491
1-(2,4-difluorophenyl)-2,3,4-trifluorobenzene
CID 90766512
(2-fluorophenoxy)boronic acid
CID 22237831

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)-[2-(2,3,4-trifluorophenyl)phenoxy]borinic acid?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)-[2-(2,3,4-trifluorophenyl)phenoxy]borinic acid (CID 141042322) is (2,3,4,5,6-pentafluorophenyl)-[2-(2,3,4-trifluorophenyl)phenoxy]borinic acid.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)-[2-(2,3,4-trifluorophenyl)phenoxy]borinic acid?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)-[2-(2,3,4-trifluorophenyl)phenoxy]borinic acid is OB(Oc1ccccc1-c1ccc(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)-[2-(2,3,4-trifluorophenyl)phenoxy]borinic acid?
The InChIKey is ZINHUNPXTBUBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H7BF8O2/c20-9-6-5-8(12(21)13(9)22)7-3-1-2-4-10(7)29-19(28)11-14(23)16(25)18(27)17(26)15(11)24/h1-6,28H.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)-[2-(2,3,4-trifluorophenyl)phenoxy]borinic acid?
(2,3,4,5,6-pentafluorophenyl)-[2-(2,3,4-trifluorophenyl)phenoxy]borinic acid has a molecular weight of 418.05 g/mol, XLogP of 4.23, 4 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-(2,3,4-trifluorophenyl)phenoxy]borinic acid is sourced from PubChem (CID 141042322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).