[3-[(2,6-difluorophenoxy)methyl]phenyl]boronic acid

C13H11BF2O3 — CID 81270236

IUPAC[3-[(2,6-difluorophenoxy)methyl]phenyl]boronic acid
SMILESOB(O)c1cccc(COc2c(F)cccc2F)c1
InChIInChI=1S/C13H11BF2O3/c15-11-5-2-6-12(16)13(11)19-8-9-3-1-4-10(7-9)14(17)18/h1-7,17-18H,8H2
InChIKeyDZIKDLSFBNDNMB-UHFFFAOYSA-N
MW264.04 g/mol
LogP1.22
Rot. Bonds4

About [3-[(2,6-difluorophenoxy)methyl]phenyl]boronic acid

[3-[(2,6-difluorophenoxy)methyl]phenyl]boronic acid (PubChem CID 81270236) has the molecular formula C13H11BF2O3 and a molecular weight of 264.04 g/mol. Its IUPAC name is [3-[(2,6-difluorophenoxy)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(2,6-difluorophenoxy)methyl]phenyl]boronic acid
PubChem CID81270236
Molecular FormulaC13H11BF2O3
Molecular Weight264.04 g/mol
Exact Mass264.08
IUPAC Name[3-[(2,6-difluorophenoxy)methyl]phenyl]boronic acid
SMILESOB(O)c1cccc(COc2c(F)cccc2F)c1
InChIInChI=1S/C13H11BF2O3/c15-11-5-2-6-12(16)13(11)19-8-9-3-1-4-10(7-9)14(17)18/h1-7,17-18H,8H2
InChIKeyDZIKDLSFBNDNMB-UHFFFAOYSA-N
XLogP1.22
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.04
LogP ≤ 51.22
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

[4-[(2,6-difluorophenoxy)methyl]-3-fluorophenyl]boronic acid
CID 81269909
[3-[(2-fluoro-5-methylphenoxy)methyl]phenyl]boronic acid
CID 64855051
[3-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]boronic acid
CID 63456607
[3-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid
CID 63984221
[3-[(2-methylsulfanylphenoxy)methyl]phenyl]boronic acid
CID 63647184
[3-(methylperoxymethyl)phenyl]boronic acid
CID 88958217
3-fluoro-2-[(3-fluorophenyl)methoxy]benzaldehyde
CID 112611552
[3-[(3,5-difluorophenyl)methoxy]phenyl]boronic acid
CID 105404414
[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]boronic acid
CID 89424308
(E)-3-[3-[(2,6-difluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 81265052
[3-[(2,3-difluorophenoxy)methyl]-5-fluorophenyl]boronic acid
CID 79706860
[3-fluoro-5-[(2-fluorophenoxy)methyl]phenyl]boronic acid
CID 79706409

Frequently Asked Questions

What is the IUPAC name of [3-[(2,6-difluorophenoxy)methyl]phenyl]boronic acid?
The IUPAC name of [3-[(2,6-difluorophenoxy)methyl]phenyl]boronic acid (CID 81270236) is [3-[(2,6-difluorophenoxy)methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[(2,6-difluorophenoxy)methyl]phenyl]boronic acid?
The canonical SMILES for [3-[(2,6-difluorophenoxy)methyl]phenyl]boronic acid is OB(O)c1cccc(COc2c(F)cccc2F)c1.
What is the InChIKey of [3-[(2,6-difluorophenoxy)methyl]phenyl]boronic acid?
The InChIKey is DZIKDLSFBNDNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BF2O3/c15-11-5-2-6-12(16)13(11)19-8-9-3-1-4-10(7-9)14(17)18/h1-7,17-18H,8H2.
What are the key properties of [3-[(2,6-difluorophenoxy)methyl]phenyl]boronic acid?
[3-[(2,6-difluorophenoxy)methyl]phenyl]boronic acid has a molecular weight of 264.04 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,6-difluorophenoxy)methyl]phenyl]boronic acid is sourced from PubChem (CID 81270236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).