[5-[(3-ethoxyphenoxy)methyl]-2-fluorophenyl]boronic acid

C15H16BFO4 — CID 62337685

IUPAC[5-[(3-ethoxyphenoxy)methyl]-2-fluorophenyl]boronic acid
SMILESCCOc1cccc(OCc2ccc(F)c(B(O)O)c2)c1
InChIInChI=1S/C15H16BFO4/c1-2-20-12-4-3-5-13(9-12)21-10-11-6-7-15(17)14(8-11)16(18)19/h3-9,18-19H,2,10H2,1H3
InChIKeyIRPPJTJQWYGCAG-UHFFFAOYSA-N
MW290.10 g/mol
LogP1.48
Rot. Bonds6

About [5-[(3-ethoxyphenoxy)methyl]-2-fluorophenyl]boronic acid

[5-[(3-ethoxyphenoxy)methyl]-2-fluorophenyl]boronic acid (PubChem CID 62337685) has the molecular formula C15H16BFO4 and a molecular weight of 290.10 g/mol. Its IUPAC name is [5-[(3-ethoxyphenoxy)methyl]-2-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[5-[(3-ethoxyphenoxy)methyl]-2-fluorophenyl]boronic acid
PubChem CID62337685
Molecular FormulaC15H16BFO4
Molecular Weight290.10 g/mol
Exact Mass290.11
IUPAC Name[5-[(3-ethoxyphenoxy)methyl]-2-fluorophenyl]boronic acid
SMILESCCOc1cccc(OCc2ccc(F)c(B(O)O)c2)c1
InChIInChI=1S/C15H16BFO4/c1-2-20-12-4-3-5-13(9-12)21-10-11-6-7-15(17)14(8-11)16(18)19/h3-9,18-19H,2,10H2,1H3
InChIKeyIRPPJTJQWYGCAG-UHFFFAOYSA-N
XLogP1.48
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.10
LogP ≤ 51.48
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-[(3-ethoxyphenoxy)methyl]phenyl]boronic acid
CID 62337881
[2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]boronic acid
CID 62548043
[5-[(2,3-difluorophenoxy)methyl]-2-fluorophenyl]boronic acid
CID 63036438
N-[[4-[(3-ethoxyphenoxy)methyl]phenyl]methyl]ethanamine
CID 62442576
2-[4-[(3-ethoxyphenoxy)methyl]phenyl]acetic acid
CID 105344950
2-chloro-1-fluoro-4-[(3-fluorophenoxy)methyl]benzene
CID 103041739
[3-[(4-chlorophenyl)methoxy]phenoxy]boronic acid
CID 142764738
[4-[(3-cyano-4-fluorophenyl)methoxy]-2-methylphenyl]boronic acid
CID 107882715
1-chloro-4-[(3-ethylphenoxy)methyl]-2-fluorobenzene
CID 107888345
[4-[(3-fluorophenyl)methoxy]-2-methylphenyl]boronic acid
CID 83139837
3-[(3-ethoxyphenoxy)methyl]benzenecarboximidamide
CID 62336532
4-[(3-fluorophenoxy)methyl]benzene-1,2-diol
CID 117220383

Frequently Asked Questions

What is the IUPAC name of [5-[(3-ethoxyphenoxy)methyl]-2-fluorophenyl]boronic acid?
The IUPAC name of [5-[(3-ethoxyphenoxy)methyl]-2-fluorophenyl]boronic acid (CID 62337685) is [5-[(3-ethoxyphenoxy)methyl]-2-fluorophenyl]boronic acid.
What is the SMILES notation for [5-[(3-ethoxyphenoxy)methyl]-2-fluorophenyl]boronic acid?
The canonical SMILES for [5-[(3-ethoxyphenoxy)methyl]-2-fluorophenyl]boronic acid is CCOc1cccc(OCc2ccc(F)c(B(O)O)c2)c1.
What is the InChIKey of [5-[(3-ethoxyphenoxy)methyl]-2-fluorophenyl]boronic acid?
The InChIKey is IRPPJTJQWYGCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BFO4/c1-2-20-12-4-3-5-13(9-12)21-10-11-6-7-15(17)14(8-11)16(18)19/h3-9,18-19H,2,10H2,1H3.
What are the key properties of [5-[(3-ethoxyphenoxy)methyl]-2-fluorophenyl]boronic acid?
[5-[(3-ethoxyphenoxy)methyl]-2-fluorophenyl]boronic acid has a molecular weight of 290.10 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-ethoxyphenoxy)methyl]-2-fluorophenyl]boronic acid is sourced from PubChem (CID 62337685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).