[3-[(2-chloro-5-fluorophenyl)methoxy]-4-fluorophenyl]boronic acid

C13H10BClF2O3 — CID 102616651

IUPAC[3-[(2-chloro-5-fluorophenyl)methoxy]-4-fluorophenyl]boronic acid
SMILESOB(O)c1ccc(F)c(OCc2cc(F)ccc2Cl)c1
InChIInChI=1S/C13H10BClF2O3/c15-11-3-2-10(16)5-8(11)7-20-13-6-9(14(18)19)1-4-12(13)17/h1-6,18-19H,7H2
InChIKeyYICOYFZAUHQKFK-UHFFFAOYSA-N
MW298.48 g/mol
LogP1.88
Rot. Bonds4

About [3-[(2-chloro-5-fluorophenyl)methoxy]-4-fluorophenyl]boronic acid

[3-[(2-chloro-5-fluorophenyl)methoxy]-4-fluorophenyl]boronic acid (PubChem CID 102616651) has the molecular formula C13H10BClF2O3 and a molecular weight of 298.48 g/mol. Its IUPAC name is [3-[(2-chloro-5-fluorophenyl)methoxy]-4-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[3-[(2-chloro-5-fluorophenyl)methoxy]-4-fluorophenyl]boronic acid
PubChem CID102616651
Molecular FormulaC13H10BClF2O3
Molecular Weight298.48 g/mol
Exact Mass298.04
IUPAC Name[3-[(2-chloro-5-fluorophenyl)methoxy]-4-fluorophenyl]boronic acid
SMILESOB(O)c1ccc(F)c(OCc2cc(F)ccc2Cl)c1
InChIInChI=1S/C13H10BClF2O3/c15-11-3-2-10(16)5-8(11)7-20-13-6-9(14(18)19)1-4-12(13)17/h1-6,18-19H,7H2
InChIKeyYICOYFZAUHQKFK-UHFFFAOYSA-N
XLogP1.88
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.48
LogP ≤ 51.88
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

[2-[(2-chloro-5-fluorophenyl)methoxy]-4-fluorophenyl]boronic acid
CID 102616648
[3-[(3,4-dimethylphenyl)methoxy]-4-fluorophenyl]boronic acid
CID 114674618
1-chloro-2-[(2,5-difluorophenoxy)methyl]-4-nitrobenzene
CID 63269550
1-chloro-2-[[2-(chloromethyl)phenoxy]methyl]-4-fluorobenzene
CID 102616567
[2-[(5-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]boronic acid
CID 103047110
(4-fluoro-3-methoxyphenyl)boronic acid
CID 44558185
(4-fluoro-3-prop-2-enoxyphenyl)boronic acid
CID 114674576
(1R)-1-[2-[(2-chloro-5-fluorophenyl)methoxy]-5-fluorophenyl]ethanol
CID 102616518
[2-[(2-chloro-5-fluorophenyl)methoxy]-5-fluoro-3-(hydroxymethyl)phenyl]methanol
CID 99823533
potassium [2-[(2-chloro-5-fluorophenyl)methoxy]phenyl]-trifluoroboranuide
CID 102616637
2-[3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]phenyl]ethanamine
CID 102619496
[2-[(2-chloro-5-fluorophenyl)methoxy]-5-methylphenyl]methanol
CID 102616489

Frequently Asked Questions

What is the IUPAC name of [3-[(2-chloro-5-fluorophenyl)methoxy]-4-fluorophenyl]boronic acid?
The IUPAC name of [3-[(2-chloro-5-fluorophenyl)methoxy]-4-fluorophenyl]boronic acid (CID 102616651) is [3-[(2-chloro-5-fluorophenyl)methoxy]-4-fluorophenyl]boronic acid.
What is the SMILES notation for [3-[(2-chloro-5-fluorophenyl)methoxy]-4-fluorophenyl]boronic acid?
The canonical SMILES for [3-[(2-chloro-5-fluorophenyl)methoxy]-4-fluorophenyl]boronic acid is OB(O)c1ccc(F)c(OCc2cc(F)ccc2Cl)c1.
What is the InChIKey of [3-[(2-chloro-5-fluorophenyl)methoxy]-4-fluorophenyl]boronic acid?
The InChIKey is YICOYFZAUHQKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BClF2O3/c15-11-3-2-10(16)5-8(11)7-20-13-6-9(14(18)19)1-4-12(13)17/h1-6,18-19H,7H2.
What are the key properties of [3-[(2-chloro-5-fluorophenyl)methoxy]-4-fluorophenyl]boronic acid?
[3-[(2-chloro-5-fluorophenyl)methoxy]-4-fluorophenyl]boronic acid has a molecular weight of 298.48 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-chloro-5-fluorophenyl)methoxy]-4-fluorophenyl]boronic acid is sourced from PubChem (CID 102616651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).