[2-(1,1-difluoroethoxy)phenyl]boronic acid

C8H9BF2O3 — CID 143235545

IUPAC[2-(1,1-difluoroethoxy)phenyl]boronic acid
SMILESCC(F)(F)Oc1ccccc1B(O)O
InChIInChI=1S/C8H9BF2O3/c1-8(10,11)14-7-5-3-2-4-6(7)9(12)13/h2-5,12-13H,1H3
InChIKeyBIDSSSXWDWBTSJ-UHFFFAOYSA-N
MW201.97 g/mol
LogP0.36
Rot. Bonds3

About [2-(1,1-difluoroethoxy)phenyl]boronic acid

[2-(1,1-difluoroethoxy)phenyl]boronic acid (PubChem CID 143235545) has the molecular formula C8H9BF2O3 and a molecular weight of 201.97 g/mol. Its IUPAC name is [2-(1,1-difluoroethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[2-(1,1-difluoroethoxy)phenyl]boronic acid
PubChem CID143235545
Molecular FormulaC8H9BF2O3
Molecular Weight201.97 g/mol
Exact Mass202.06
IUPAC Name[2-(1,1-difluoroethoxy)phenyl]boronic acid
SMILESCC(F)(F)Oc1ccccc1B(O)O
InChIInChI=1S/C8H9BF2O3/c1-8(10,11)14-7-5-3-2-4-6(7)9(12)13/h2-5,12-13H,1H3
InChIKeyBIDSSSXWDWBTSJ-UHFFFAOYSA-N
XLogP0.36
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.97
LogP ≤ 50.36
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-(trifluoromethoxy)phenyl]boronic acid
CID 2777204
methane;[2-(trifluoromethoxy)phenyl]boronic acid
CID 158262052
(2-methoxyphenyl)boronic acid
CID 2733958
bis[2-(2-methylbutan-2-yloxy)phenyl]borinic acid
CID 139950062
1-(1,1-difluoroethoxy)-2-ethylbenzene
CID 144727435
(2-ethoxyphenyl)boronic acid
CID 2734902
1-(1,1-difluoroethoxy)-4-methylnaphthalene
CID 160938661
(2-methoxyphenyl)boronic acid;(2,3,4,5,6-pentafluorophenyl)boronic acid
CID 172849713
(2-methoxyphenyl)boronic acid;toluene
CID 159956839
[2-(3-fluorophenoxy)phenyl]boronic acid
CID 69091100
[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]boronic acid
CID 15965750
[2-[(2-fluorophenyl)methoxy]phenyl]boronic acid
CID 43327857

Frequently Asked Questions

What is the IUPAC name of [2-(1,1-difluoroethoxy)phenyl]boronic acid?
The IUPAC name of [2-(1,1-difluoroethoxy)phenyl]boronic acid (CID 143235545) is [2-(1,1-difluoroethoxy)phenyl]boronic acid.
What is the SMILES notation for [2-(1,1-difluoroethoxy)phenyl]boronic acid?
The canonical SMILES for [2-(1,1-difluoroethoxy)phenyl]boronic acid is CC(F)(F)Oc1ccccc1B(O)O.
What is the InChIKey of [2-(1,1-difluoroethoxy)phenyl]boronic acid?
The InChIKey is BIDSSSXWDWBTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BF2O3/c1-8(10,11)14-7-5-3-2-4-6(7)9(12)13/h2-5,12-13H,1H3.
What are the key properties of [2-(1,1-difluoroethoxy)phenyl]boronic acid?
[2-(1,1-difluoroethoxy)phenyl]boronic acid has a molecular weight of 201.97 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1-difluoroethoxy)phenyl]boronic acid is sourced from PubChem (CID 143235545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).