[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]boronic acid

C13H11BClFO3 — CID 21112919

IUPAC[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]boronic acid
SMILESOB(O)c1cc(Cl)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C13H11BClFO3/c15-10-3-6-13(12(7-10)14(17)18)19-8-9-1-4-11(16)5-2-9/h1-7,17-18H,8H2
InChIKeyREDZBCDDRNEWMS-UHFFFAOYSA-N
MW280.49 g/mol
LogP1.74
Rot. Bonds4

About [5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]boronic acid

[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]boronic acid (PubChem CID 21112919) has the molecular formula C13H11BClFO3 and a molecular weight of 280.49 g/mol. Its IUPAC name is [5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]boronic acid
PubChem CID21112919
Molecular FormulaC13H11BClFO3
Molecular Weight280.49 g/mol
Exact Mass280.05
IUPAC Name[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]boronic acid
SMILESOB(O)c1cc(Cl)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C13H11BClFO3/c15-10-3-6-13(12(7-10)14(17)18)19-8-9-1-4-11(16)5-2-9/h1-7,17-18H,8H2
InChIKeyREDZBCDDRNEWMS-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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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]boronic acid?
The IUPAC name of [5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]boronic acid (CID 21112919) is [5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]boronic acid.
What is the SMILES notation for [5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]boronic acid?
The canonical SMILES for [5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]boronic acid is OB(O)c1cc(Cl)ccc1OCc1ccc(F)cc1.
What is the InChIKey of [5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]boronic acid?
The InChIKey is REDZBCDDRNEWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BClFO3/c15-10-3-6-13(12(7-10)14(17)18)19-8-9-1-4-11(16)5-2-9/h1-7,17-18H,8H2.
What are the key properties of [5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]boronic acid?
[5-chloro-2-[(4-fluorophenyl)methoxy]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 [5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]boronic acid is sourced from PubChem (CID 21112919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).