[3-(difluoromethoxy)-2,5-difluorophenyl]boronic acid

C7H5BF4O3 — CID 171030320

IUPAC[3-(difluoromethoxy)-2,5-difluorophenyl]boronic acid
SMILESOB(O)c1cc(F)cc(OC(F)F)c1F
InChIInChI=1S/C7H5BF4O3/c9-3-1-4(8(13)14)6(10)5(2-3)15-7(11)12/h1-2,7,13-14H
InChIKeyDNTPJFVDGQSINO-UHFFFAOYSA-N
MW223.92 g/mol
LogP0.25
Rot. Bonds3

About [3-(difluoromethoxy)-2,5-difluorophenyl]boronic acid

[3-(difluoromethoxy)-2,5-difluorophenyl]boronic acid (PubChem CID 171030320) has the molecular formula C7H5BF4O3 and a molecular weight of 223.92 g/mol. Its IUPAC name is [3-(difluoromethoxy)-2,5-difluorophenyl]boronic acid.

Molecular Properties

Compound Name[3-(difluoromethoxy)-2,5-difluorophenyl]boronic acid
PubChem CID171030320
Molecular FormulaC7H5BF4O3
Molecular Weight223.92 g/mol
Exact Mass224.03
IUPAC Name[3-(difluoromethoxy)-2,5-difluorophenyl]boronic acid
SMILESOB(O)c1cc(F)cc(OC(F)F)c1F
InChIInChI=1S/C7H5BF4O3/c9-3-1-4(8(13)14)6(10)5(2-3)15-7(11)12/h1-2,7,13-14H
InChIKeyDNTPJFVDGQSINO-UHFFFAOYSA-N
XLogP0.25
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.92
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(difluoromethoxy)-5-fluorophenyl]boronic acid
CID 43145368
(5-bromo-2-fluoro-3-propan-2-yloxyphenyl)boronic acid
CID 162421204
[5-chloro-2-(difluoromethoxy)phenyl]boronic acid
CID 75485810
1-(2,3,5-trifluorophenoxy)ethanol
CID 143423169
(2-fluoro-5-formyl-3-propan-2-yloxyphenyl)boronic acid
CID 171367851
[2-(difluoromethoxy)-4,6-difluorophenyl]methanol
CID 130934755
1-[3-(difluoromethoxy)-2-(difluoromethyl)-5-fluorophenyl]ethanone
CID 171031562
3-(difluoromethoxy)-2-fluoro-5-methylbenzaldehyde
CID 131567111
2-(difluoromethoxy)-4-fluoro-1-propan-2-ylbenzene
CID 167302491
1-[3-(difluoromethoxy)-5-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 171031801
(E)-3-[3-(difluoromethoxy)-5-fluoro-2-methylphenyl]prop-2-enoic acid
CID 171026328
2-(chloromethyl)-6-(difluoromethoxy)-4-fluorobenzoic acid
CID 171022135

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethoxy)-2,5-difluorophenyl]boronic acid?
The IUPAC name of [3-(difluoromethoxy)-2,5-difluorophenyl]boronic acid (CID 171030320) is [3-(difluoromethoxy)-2,5-difluorophenyl]boronic acid.
What is the SMILES notation for [3-(difluoromethoxy)-2,5-difluorophenyl]boronic acid?
The canonical SMILES for [3-(difluoromethoxy)-2,5-difluorophenyl]boronic acid is OB(O)c1cc(F)cc(OC(F)F)c1F.
What is the InChIKey of [3-(difluoromethoxy)-2,5-difluorophenyl]boronic acid?
The InChIKey is DNTPJFVDGQSINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BF4O3/c9-3-1-4(8(13)14)6(10)5(2-3)15-7(11)12/h1-2,7,13-14H.
What are the key properties of [3-(difluoromethoxy)-2,5-difluorophenyl]boronic acid?
[3-(difluoromethoxy)-2,5-difluorophenyl]boronic acid has a molecular weight of 223.92 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethoxy)-2,5-difluorophenyl]boronic acid is sourced from PubChem (CID 171030320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).