(5-chloro-2-fluoro-3-trimethylsilylphenyl)boronic acid

C9H13BClFO2Si — CID 171367936

IUPAC(5-chloro-2-fluoro-3-trimethylsilylphenyl)boronic acid
SMILESC[Si](C)(C)c1cc(Cl)cc(B(O)O)c1F
InChIInChI=1S/C9H13BClFO2Si/c1-15(2,3)8-5-6(11)4-7(9(8)12)10(13)14/h4-5,13-14H,1-3H3
InChIKeyIBMYGYWQWBDLNJ-UHFFFAOYSA-N
MW246.55 g/mol
LogP0.70
Rot. Bonds2

About (5-chloro-2-fluoro-3-trimethylsilylphenyl)boronic acid

(5-chloro-2-fluoro-3-trimethylsilylphenyl)boronic acid (PubChem CID 171367936) has the molecular formula C9H13BClFO2Si and a molecular weight of 246.55 g/mol. Its IUPAC name is (5-chloro-2-fluoro-3-trimethylsilylphenyl)boronic acid.

Molecular Properties

Compound Name(5-chloro-2-fluoro-3-trimethylsilylphenyl)boronic acid
PubChem CID171367936
Molecular FormulaC9H13BClFO2Si
Molecular Weight246.55 g/mol
Exact Mass246.05
IUPAC Name(5-chloro-2-fluoro-3-trimethylsilylphenyl)boronic acid
SMILESC[Si](C)(C)c1cc(Cl)cc(B(O)O)c1F
InChIInChI=1S/C9H13BClFO2Si/c1-15(2,3)8-5-6(11)4-7(9(8)12)10(13)14/h4-5,13-14H,1-3H3
InChIKeyIBMYGYWQWBDLNJ-UHFFFAOYSA-N
XLogP0.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.55
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-fluoro-3-trimethylsilylphenyl)boronic acid?
The IUPAC name of (5-chloro-2-fluoro-3-trimethylsilylphenyl)boronic acid (CID 171367936) is (5-chloro-2-fluoro-3-trimethylsilylphenyl)boronic acid.
What is the SMILES notation for (5-chloro-2-fluoro-3-trimethylsilylphenyl)boronic acid?
The canonical SMILES for (5-chloro-2-fluoro-3-trimethylsilylphenyl)boronic acid is C[Si](C)(C)c1cc(Cl)cc(B(O)O)c1F.
What is the InChIKey of (5-chloro-2-fluoro-3-trimethylsilylphenyl)boronic acid?
The InChIKey is IBMYGYWQWBDLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BClFO2Si/c1-15(2,3)8-5-6(11)4-7(9(8)12)10(13)14/h4-5,13-14H,1-3H3.
What are the key properties of (5-chloro-2-fluoro-3-trimethylsilylphenyl)boronic acid?
(5-chloro-2-fluoro-3-trimethylsilylphenyl)boronic acid has a molecular weight of 246.55 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-fluoro-3-trimethylsilylphenyl)boronic acid is sourced from PubChem (CID 171367936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).