[4-[(3-chloro-2-fluorophenoxy)methyl]phenyl]boronic acid

C13H11BClFO3 — CID 116689837

IUPAC[4-[(3-chloro-2-fluorophenoxy)methyl]phenyl]boronic acid
SMILESOB(O)c1ccc(COc2cccc(Cl)c2F)cc1
InChIInChI=1S/C13H11BClFO3/c15-11-2-1-3-12(13(11)16)19-8-9-4-6-10(7-5-9)14(17)18/h1-7,17-18H,8H2
InChIKeyJJBWWUHSELMNKF-UHFFFAOYSA-N
MW280.49 g/mol
LogP1.74
Rot. Bonds4

About [4-[(3-chloro-2-fluorophenoxy)methyl]phenyl]boronic acid

[4-[(3-chloro-2-fluorophenoxy)methyl]phenyl]boronic acid (PubChem CID 116689837) has the molecular formula C13H11BClFO3 and a molecular weight of 280.49 g/mol. Its IUPAC name is [4-[(3-chloro-2-fluorophenoxy)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(3-chloro-2-fluorophenoxy)methyl]phenyl]boronic acid
PubChem CID116689837
Molecular FormulaC13H11BClFO3
Molecular Weight280.49 g/mol
Exact Mass280.05
IUPAC Name[4-[(3-chloro-2-fluorophenoxy)methyl]phenyl]boronic acid
SMILESOB(O)c1ccc(COc2cccc(Cl)c2F)cc1
InChIInChI=1S/C13H11BClFO3/c15-11-2-1-3-12(13(11)16)19-8-9-4-6-10(7-5-9)14(17)18/h1-7,17-18H,8H2
InChIKeyJJBWWUHSELMNKF-UHFFFAOYSA-N
XLogP1.74
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.49
LogP ≤ 51.74
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-[(3-chloro-2-fluorophenoxy)methyl]benzenecarboximidamide
CID 116689241
N-[[4-[(3-chloro-2-fluorophenoxy)methyl]phenyl]methyl]propan-1-amine
CID 116690161
3-[(3-chloro-2-fluorophenoxy)methyl]-5-fluoroaniline
CID 116688699
[3-[(2,3-difluorophenoxy)methyl]-5-fluorophenyl]boronic acid
CID 79706860
[4-[(4-boronophenoxy)methyl]phenyl]boronic acid
CID 58343824
[5-[(2,3-difluorophenoxy)methyl]-2-fluorophenyl]boronic acid
CID 63036438
4-[(3-chloro-2-fluorophenoxy)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136952615
1-chloro-3-(4-chlorobutoxy)-2-fluorobenzene
CID 116688904
1-chloro-2-fluoro-3-propoxybenzene
CID 125116301
1-chloro-3-(3-chloro-2-fluorophenoxy)-2-fluorobenzene
CID 141078897
[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]boronic acid;molecular hydrogen
CID 159390577
potassium (3-chloro-2-fluorophenoxy)methyl-trifluoroboranuide
CID 116690712

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chloro-2-fluorophenoxy)methyl]phenyl]boronic acid?
The IUPAC name of [4-[(3-chloro-2-fluorophenoxy)methyl]phenyl]boronic acid (CID 116689837) is [4-[(3-chloro-2-fluorophenoxy)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(3-chloro-2-fluorophenoxy)methyl]phenyl]boronic acid?
The canonical SMILES for [4-[(3-chloro-2-fluorophenoxy)methyl]phenyl]boronic acid is OB(O)c1ccc(COc2cccc(Cl)c2F)cc1.
What is the InChIKey of [4-[(3-chloro-2-fluorophenoxy)methyl]phenyl]boronic acid?
The InChIKey is JJBWWUHSELMNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BClFO3/c15-11-2-1-3-12(13(11)16)19-8-9-4-6-10(7-5-9)14(17)18/h1-7,17-18H,8H2.
What are the key properties of [4-[(3-chloro-2-fluorophenoxy)methyl]phenyl]boronic acid?
[4-[(3-chloro-2-fluorophenoxy)methyl]phenyl]boronic acid has a molecular weight of 280.49 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chloro-2-fluorophenoxy)methyl]phenyl]boronic acid is sourced from PubChem (CID 116689837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).