(3,4-difluoro-5-methoxyphenoxy)boronic acid

C7H7BF2O4 — CID 142794530

IUPAC(3,4-difluoro-5-methoxyphenoxy)boronic acid
SMILESCOc1cc(OB(O)O)cc(F)c1F
InChIInChI=1S/C7H7BF2O4/c1-13-6-3-4(14-8(11)12)2-5(9)7(6)10/h2-3,11-12H,1H3
InChIKeyTXJYLPAPQALPEP-UHFFFAOYSA-N
MW203.94 g/mol
LogP0.32
Rot. Bonds3

About (3,4-difluoro-5-methoxyphenoxy)boronic acid

(3,4-difluoro-5-methoxyphenoxy)boronic acid (PubChem CID 142794530) has the molecular formula C7H7BF2O4 and a molecular weight of 203.94 g/mol. Its IUPAC name is (3,4-difluoro-5-methoxyphenoxy)boronic acid.

Molecular Properties

Compound Name(3,4-difluoro-5-methoxyphenoxy)boronic acid
PubChem CID142794530
Molecular FormulaC7H7BF2O4
Molecular Weight203.94 g/mol
Exact Mass204.04
IUPAC Name(3,4-difluoro-5-methoxyphenoxy)boronic acid
SMILESCOc1cc(OB(O)O)cc(F)c1F
InChIInChI=1S/C7H7BF2O4/c1-13-6-3-4(14-8(11)12)2-5(9)7(6)10/h2-3,11-12H,1H3
InChIKeyTXJYLPAPQALPEP-UHFFFAOYSA-N
XLogP0.32
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.94
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(aminomethyl)-3,5-dimethoxyphenoxy]boronic acid
CID 174501310
(3,4-difluoro-5-methoxyphenyl) methanesulfonate
CID 88541920
(1S)-1-(3,4-difluoro-5-methoxyphenyl)ethanol
CID 97293354
1,2,4-trifluoro-3,5-dimethoxybenzene
CID 10535733
5-(chloromethyl)-1,2-difluoro-3-methoxybenzene
CID 130938766
(3,5-dimethoxy-4-phenylmethoxyphenoxy)boronic acid
CID 22933086
1-fluoro-2,3,5-trimethoxybenzene
CID 151392889
1-fluoro-3,5-dimethoxy-2-methylbenzene
CID 22970635
CID 87823096
CID 87823096
(2,3,4,6-tetrafluorophenoxy)boronic acid
CID 23221750
(3,4,5-trimethylphenoxy)boronic acid
CID 22237826
2-fluoro-4,6-dimethoxybenzenethiol
CID 91874712

Frequently Asked Questions

What is the IUPAC name of (3,4-difluoro-5-methoxyphenoxy)boronic acid?
The IUPAC name of (3,4-difluoro-5-methoxyphenoxy)boronic acid (CID 142794530) is (3,4-difluoro-5-methoxyphenoxy)boronic acid.
What is the SMILES notation for (3,4-difluoro-5-methoxyphenoxy)boronic acid?
The canonical SMILES for (3,4-difluoro-5-methoxyphenoxy)boronic acid is COc1cc(OB(O)O)cc(F)c1F.
What is the InChIKey of (3,4-difluoro-5-methoxyphenoxy)boronic acid?
The InChIKey is TXJYLPAPQALPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BF2O4/c1-13-6-3-4(14-8(11)12)2-5(9)7(6)10/h2-3,11-12H,1H3.
What are the key properties of (3,4-difluoro-5-methoxyphenoxy)boronic acid?
(3,4-difluoro-5-methoxyphenoxy)boronic acid has a molecular weight of 203.94 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluoro-5-methoxyphenoxy)boronic acid is sourced from PubChem (CID 142794530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).