(2-ethoxy-3-fluoro-4-propan-2-yloxyphenyl)boronic acid

C11H16BFO4 — CID 164896190

IUPAC(2-ethoxy-3-fluoro-4-propan-2-yloxyphenyl)boronic acid
SMILESCCOc1c(B(O)O)ccc(OC(C)C)c1F
InChIInChI=1S/C11H16BFO4/c1-4-16-11-8(12(14)15)5-6-9(10(11)13)17-7(2)3/h5-7,14-15H,4H2,1-3H3
InChIKeyYPXDKQPLSGPKFU-UHFFFAOYSA-N
MW242.05 g/mol
LogP0.69
Rot. Bonds5

About (2-ethoxy-3-fluoro-4-propan-2-yloxyphenyl)boronic acid

(2-ethoxy-3-fluoro-4-propan-2-yloxyphenyl)boronic acid (PubChem CID 164896190) has the molecular formula C11H16BFO4 and a molecular weight of 242.05 g/mol. Its IUPAC name is (2-ethoxy-3-fluoro-4-propan-2-yloxyphenyl)boronic acid.

Molecular Properties

Compound Name(2-ethoxy-3-fluoro-4-propan-2-yloxyphenyl)boronic acid
PubChem CID164896190
Molecular FormulaC11H16BFO4
Molecular Weight242.05 g/mol
Exact Mass242.11
IUPAC Name(2-ethoxy-3-fluoro-4-propan-2-yloxyphenyl)boronic acid
SMILESCCOc1c(B(O)O)ccc(OC(C)C)c1F
InChIInChI=1S/C11H16BFO4/c1-4-16-11-8(12(14)15)5-6-9(10(11)13)17-7(2)3/h5-7,14-15H,4H2,1-3H3
InChIKeyYPXDKQPLSGPKFU-UHFFFAOYSA-N
XLogP0.69
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.05
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2-ethoxy-3-fluoro-4-propan-2-yloxyphenyl)boronic acid?
The IUPAC name of (2-ethoxy-3-fluoro-4-propan-2-yloxyphenyl)boronic acid (CID 164896190) is (2-ethoxy-3-fluoro-4-propan-2-yloxyphenyl)boronic acid.
What is the SMILES notation for (2-ethoxy-3-fluoro-4-propan-2-yloxyphenyl)boronic acid?
The canonical SMILES for (2-ethoxy-3-fluoro-4-propan-2-yloxyphenyl)boronic acid is CCOc1c(B(O)O)ccc(OC(C)C)c1F.
What is the InChIKey of (2-ethoxy-3-fluoro-4-propan-2-yloxyphenyl)boronic acid?
The InChIKey is YPXDKQPLSGPKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BFO4/c1-4-16-11-8(12(14)15)5-6-9(10(11)13)17-7(2)3/h5-7,14-15H,4H2,1-3H3.
What are the key properties of (2-ethoxy-3-fluoro-4-propan-2-yloxyphenyl)boronic acid?
(2-ethoxy-3-fluoro-4-propan-2-yloxyphenyl)boronic acid has a molecular weight of 242.05 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-3-fluoro-4-propan-2-yloxyphenyl)boronic acid is sourced from PubChem (CID 164896190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).