[2-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]boronic acid

C13H20BFO4 — CID 112588686

IUPAC[2-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]boronic acid
SMILESCC(C)(C)OCCOCc1ccc(F)c(B(O)O)c1
InChIInChI=1S/C13H20BFO4/c1-13(2,3)19-7-6-18-9-10-4-5-12(15)11(8-10)14(16)17/h4-5,8,16-17H,6-7,9H2,1-3H3
InChIKeyQRJGZZACDKOROW-UHFFFAOYSA-N
MW270.11 g/mol
LogP0.84
Rot. Bonds6

About [2-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]boronic acid

[2-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]boronic acid (PubChem CID 112588686) has the molecular formula C13H20BFO4 and a molecular weight of 270.11 g/mol. Its IUPAC name is [2-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]boronic acid
PubChem CID112588686
Molecular FormulaC13H20BFO4
Molecular Weight270.11 g/mol
Exact Mass270.14
IUPAC Name[2-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]boronic acid
SMILESCC(C)(C)OCCOCc1ccc(F)c(B(O)O)c1
InChIInChI=1S/C13H20BFO4/c1-13(2,3)19-7-6-18-9-10-4-5-12(15)11(8-10)14(16)17/h4-5,8,16-17H,6-7,9H2,1-3H3
InChIKeyQRJGZZACDKOROW-UHFFFAOYSA-N
XLogP0.84
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.11
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-fluoro-5-(3-methylbutoxymethyl)phenyl]boronic acid
CID 54971119
2-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]benzoic acid
CID 106794153
[5-(cyclopentylmethoxymethyl)-2-fluorophenyl]boronic acid
CID 66324024
[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]methanamine
CID 112587276
[5-[(3,4-dimethylcyclohexyl)oxymethyl]-2-fluorophenyl]boronic acid
CID 64745968
[2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]boronic acid
CID 62548043
[5-[(2,3-difluorophenoxy)methyl]-2-fluorophenyl]boronic acid
CID 63036438
[5-[(3-ethoxyphenoxy)methyl]-2-fluorophenyl]boronic acid
CID 62337685
2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]acetohydrazide
CID 105351577
5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]furan-2-carboxylic acid
CID 112586962
[2-fluoro-5-(2-methoxy-2-oxoethyl)phenyl]boronic acid
CID 130058671
1-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-2-nitrobenzene
CID 112587524

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]boronic acid?
The IUPAC name of [2-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]boronic acid (CID 112588686) is [2-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]boronic acid.
What is the SMILES notation for [2-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]boronic acid?
The canonical SMILES for [2-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]boronic acid is CC(C)(C)OCCOCc1ccc(F)c(B(O)O)c1.
What is the InChIKey of [2-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]boronic acid?
The InChIKey is QRJGZZACDKOROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BFO4/c1-13(2,3)19-7-6-18-9-10-4-5-12(15)11(8-10)14(16)17/h4-5,8,16-17H,6-7,9H2,1-3H3.
What are the key properties of [2-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]boronic acid?
[2-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]boronic acid has a molecular weight of 270.11 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]boronic acid is sourced from PubChem (CID 112588686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).