[3-[(4-chloro-2,6-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid

C15H15BClFO3 — CID 79700723

IUPAC[3-[(4-chloro-2,6-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid
SMILESCc1cc(Cl)cc(C)c1OCc1cc(F)cc(B(O)O)c1
InChIInChI=1S/C15H15BClFO3/c1-9-3-13(17)4-10(2)15(9)21-8-11-5-12(16(19)20)7-14(18)6-11/h3-7,19-20H,8H2,1-2H3
InChIKeyWIAQASYMQJDJKV-UHFFFAOYSA-N
MW308.55 g/mol
LogP2.35
Rot. Bonds4

About [3-[(4-chloro-2,6-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid

[3-[(4-chloro-2,6-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid (PubChem CID 79700723) has the molecular formula C15H15BClFO3 and a molecular weight of 308.55 g/mol. Its IUPAC name is [3-[(4-chloro-2,6-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[3-[(4-chloro-2,6-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid
PubChem CID79700723
Molecular FormulaC15H15BClFO3
Molecular Weight308.55 g/mol
Exact Mass308.08
IUPAC Name[3-[(4-chloro-2,6-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid
SMILESCc1cc(Cl)cc(C)c1OCc1cc(F)cc(B(O)O)c1
InChIInChI=1S/C15H15BClFO3/c1-9-3-13(17)4-10(2)15(9)21-8-11-5-12(16(19)20)7-14(18)6-11/h3-7,19-20H,8H2,1-2H3
InChIKeyWIAQASYMQJDJKV-UHFFFAOYSA-N
XLogP2.35
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.55
LogP ≤ 52.35
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 [3-[(4-chloro-2,6-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid?
The IUPAC name of [3-[(4-chloro-2,6-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid (CID 79700723) is [3-[(4-chloro-2,6-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid.
What is the SMILES notation for [3-[(4-chloro-2,6-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid?
The canonical SMILES for [3-[(4-chloro-2,6-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid is Cc1cc(Cl)cc(C)c1OCc1cc(F)cc(B(O)O)c1.
What is the InChIKey of [3-[(4-chloro-2,6-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid?
The InChIKey is WIAQASYMQJDJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BClFO3/c1-9-3-13(17)4-10(2)15(9)21-8-11-5-12(16(19)20)7-14(18)6-11/h3-7,19-20H,8H2,1-2H3.
What are the key properties of [3-[(4-chloro-2,6-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid?
[3-[(4-chloro-2,6-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid has a molecular weight of 308.55 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chloro-2,6-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid is sourced from PubChem (CID 79700723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).