[2-(cyclopropylmethoxymethoxy)-5-fluorophenyl]boronic acid

C11H14BFO4 — CID 106929966

IUPAC[2-(cyclopropylmethoxymethoxy)-5-fluorophenyl]boronic acid
SMILESOB(O)c1cc(F)ccc1OCOCC1CC1
InChIInChI=1S/C11H14BFO4/c13-9-3-4-11(10(5-9)12(14)15)17-7-16-6-8-1-2-8/h3-5,8,14-15H,1-2,6-7H2
InChIKeyNMIAKBQGKHMVKR-UHFFFAOYSA-N
MW240.04 g/mol
LogP0.27
Rot. Bonds6

About [2-(cyclopropylmethoxymethoxy)-5-fluorophenyl]boronic acid

[2-(cyclopropylmethoxymethoxy)-5-fluorophenyl]boronic acid (PubChem CID 106929966) has the molecular formula C11H14BFO4 and a molecular weight of 240.04 g/mol. Its IUPAC name is [2-(cyclopropylmethoxymethoxy)-5-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[2-(cyclopropylmethoxymethoxy)-5-fluorophenyl]boronic acid
PubChem CID106929966
Molecular FormulaC11H14BFO4
Molecular Weight240.04 g/mol
Exact Mass240.10
IUPAC Name[2-(cyclopropylmethoxymethoxy)-5-fluorophenyl]boronic acid
SMILESOB(O)c1cc(F)ccc1OCOCC1CC1
InChIInChI=1S/C11H14BFO4/c13-9-3-4-11(10(5-9)12(14)15)17-7-16-6-8-1-2-8/h3-5,8,14-15H,1-2,6-7H2
InChIKeyNMIAKBQGKHMVKR-UHFFFAOYSA-N
XLogP0.27
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.04
LogP ≤ 50.27
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[5-fluoro-2-[[(3R)-oxolan-3-yl]methoxy]phenyl]boronic acid
CID 99773305
[2-(3-ethoxypropoxy)-5-fluorophenyl]boronic acid
CID 65175210
[2-(cyclopropylmethoxy)-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 121005344
[2-(cyclopropylmethoxy)-5-methylphenyl]boronic acid
CID 43560577
[4-(cyclopropylmethoxymethoxy)-2-methylphenyl]boronic acid
CID 106929992
1-[4-(cyclopropylmethoxymethoxy)-3-fluorophenyl]ethanol
CID 106929835
[5-fluoro-2-(4-methoxybutoxy)phenyl]boronic acid
CID 104648202
[5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]boronic acid
CID 102898830
2-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-4-methylbenzene
CID 106929904
[2-[(E)-but-2-enoxy]-5-fluorophenyl]boronic acid
CID 43145388
[2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]boronic acid
CID 106439016
[2-(cyclopropylmethoxymethoxy)-5-methylphenyl]-trifluoroboranuide
CID 106929979

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylmethoxymethoxy)-5-fluorophenyl]boronic acid?
The IUPAC name of [2-(cyclopropylmethoxymethoxy)-5-fluorophenyl]boronic acid (CID 106929966) is [2-(cyclopropylmethoxymethoxy)-5-fluorophenyl]boronic acid.
What is the SMILES notation for [2-(cyclopropylmethoxymethoxy)-5-fluorophenyl]boronic acid?
The canonical SMILES for [2-(cyclopropylmethoxymethoxy)-5-fluorophenyl]boronic acid is OB(O)c1cc(F)ccc1OCOCC1CC1.
What is the InChIKey of [2-(cyclopropylmethoxymethoxy)-5-fluorophenyl]boronic acid?
The InChIKey is NMIAKBQGKHMVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BFO4/c13-9-3-4-11(10(5-9)12(14)15)17-7-16-6-8-1-2-8/h3-5,8,14-15H,1-2,6-7H2.
What are the key properties of [2-(cyclopropylmethoxymethoxy)-5-fluorophenyl]boronic acid?
[2-(cyclopropylmethoxymethoxy)-5-fluorophenyl]boronic acid has a molecular weight of 240.04 g/mol, XLogP of 0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylmethoxymethoxy)-5-fluorophenyl]boronic acid is sourced from PubChem (CID 106929966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).