[2-fluoro-3-(trideuteriomethoxy)phenyl]boronic acid

C7H8BFO3 — CID 169440490

IUPAC[2-fluoro-3-(trideuteriomethoxy)phenyl]boronic acid
SMILES[2H]C([2H])([2H])Oc1cccc(B(O)O)c1F
InChIInChI=1S/C7H8BFO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,10-11H,1H3/i1D3
InChIKeyJCKZNMSBFBPDPM-FIBGUPNXSA-N
MW172.97 g/mol
LogP-0.49
Rot. Bonds3

About [2-fluoro-3-(trideuteriomethoxy)phenyl]boronic acid

[2-fluoro-3-(trideuteriomethoxy)phenyl]boronic acid (PubChem CID 169440490) has the molecular formula C7H8BFO3 and a molecular weight of 172.97 g/mol. Its IUPAC name is [2-fluoro-3-(trideuteriomethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[2-fluoro-3-(trideuteriomethoxy)phenyl]boronic acid
PubChem CID169440490
Molecular FormulaC7H8BFO3
Molecular Weight172.97 g/mol
Exact Mass173.07
IUPAC Name[2-fluoro-3-(trideuteriomethoxy)phenyl]boronic acid
SMILES[2H]C([2H])([2H])Oc1cccc(B(O)O)c1F
InChIInChI=1S/C7H8BFO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,10-11H,1H3/i1D3
InChIKeyJCKZNMSBFBPDPM-FIBGUPNXSA-N
XLogP-0.49
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.97
LogP ≤ 5-0.49
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-fluoro-3-propan-2-yloxyphenyl)boronic acid
CID 46738972
[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]boronic acid
CID 53216501
2-(3-borono-2-fluorophenoxy)acetic acid
CID 66751794
(2-methoxyphenyl)boronic acid;(2,3,4,5,6-pentafluorophenyl)boronic acid
CID 172849713
(2-methoxyphenyl)boronic acid
CID 2733958
(3-amino-2-fluorophenyl)boronic acid;hydrochloride
CID 156808970
(2-fluoro-6-methoxyphenyl)boronic acid
CID 3294524
[2-(3-fluorophenoxy)phenyl]boronic acid
CID 69091100
[2-(trifluoromethoxy)phenyl]boronic acid
CID 2777204
(2-methoxyphenyl)boronic acid;toluene
CID 159956839
methane;[2-(trifluoromethoxy)phenyl]boronic acid
CID 158262052
[2-(1,1-difluoroethoxy)phenyl]boronic acid
CID 143235545

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(trideuteriomethoxy)phenyl]boronic acid?
The IUPAC name of [2-fluoro-3-(trideuteriomethoxy)phenyl]boronic acid (CID 169440490) is [2-fluoro-3-(trideuteriomethoxy)phenyl]boronic acid.
What is the SMILES notation for [2-fluoro-3-(trideuteriomethoxy)phenyl]boronic acid?
The canonical SMILES for [2-fluoro-3-(trideuteriomethoxy)phenyl]boronic acid is [2H]C([2H])([2H])Oc1cccc(B(O)O)c1F.
What is the InChIKey of [2-fluoro-3-(trideuteriomethoxy)phenyl]boronic acid?
The InChIKey is JCKZNMSBFBPDPM-FIBGUPNXSA-N. The full InChI is InChI=1S/C7H8BFO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,10-11H,1H3/i1D3.
What are the key properties of [2-fluoro-3-(trideuteriomethoxy)phenyl]boronic acid?
[2-fluoro-3-(trideuteriomethoxy)phenyl]boronic acid has a molecular weight of 172.97 g/mol, XLogP of -0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(trideuteriomethoxy)phenyl]boronic acid is sourced from PubChem (CID 169440490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).