[8-fluoro-4-(1-hydroxyethyl)-2-methylquinolin-6-yl]boronic acid

C12H13BFNO3 — CID 174021497

IUPAC[8-fluoro-4-(1-hydroxyethyl)-2-methylquinolin-6-yl]boronic acid
SMILESCc1cc(C(C)O)c2cc(B(O)O)cc(F)c2n1
InChIInChI=1S/C12H13BFNO3/c1-6-3-9(7(2)16)10-4-8(13(17)18)5-11(14)12(10)15-6/h3-5,7,16-18H,1-2H3
InChIKeyOMYLSZWIZQSVAF-UHFFFAOYSA-N
MW249.05 g/mol
LogP0.42
Rot. Bonds2

About [8-fluoro-4-(1-hydroxyethyl)-2-methylquinolin-6-yl]boronic acid

[8-fluoro-4-(1-hydroxyethyl)-2-methylquinolin-6-yl]boronic acid (PubChem CID 174021497) has the molecular formula C12H13BFNO3 and a molecular weight of 249.05 g/mol. Its IUPAC name is [8-fluoro-4-(1-hydroxyethyl)-2-methylquinolin-6-yl]boronic acid.

Molecular Properties

Compound Name[8-fluoro-4-(1-hydroxyethyl)-2-methylquinolin-6-yl]boronic acid
PubChem CID174021497
Molecular FormulaC12H13BFNO3
Molecular Weight249.05 g/mol
Exact Mass249.10
IUPAC Name[8-fluoro-4-(1-hydroxyethyl)-2-methylquinolin-6-yl]boronic acid
SMILESCc1cc(C(C)O)c2cc(B(O)O)cc(F)c2n1
InChIInChI=1S/C12H13BFNO3/c1-6-3-9(7(2)16)10-4-8(13(17)18)5-11(14)12(10)15-6/h3-5,7,16-18H,1-2H3
InChIKeyOMYLSZWIZQSVAF-UHFFFAOYSA-N
XLogP0.42
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.05
LogP ≤ 50.42
H-Bond Donors ≤ 53
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 [8-fluoro-4-(1-hydroxyethyl)-2-methylquinolin-6-yl]boronic acid?
The IUPAC name of [8-fluoro-4-(1-hydroxyethyl)-2-methylquinolin-6-yl]boronic acid (CID 174021497) is [8-fluoro-4-(1-hydroxyethyl)-2-methylquinolin-6-yl]boronic acid.
What is the SMILES notation for [8-fluoro-4-(1-hydroxyethyl)-2-methylquinolin-6-yl]boronic acid?
The canonical SMILES for [8-fluoro-4-(1-hydroxyethyl)-2-methylquinolin-6-yl]boronic acid is Cc1cc(C(C)O)c2cc(B(O)O)cc(F)c2n1.
What is the InChIKey of [8-fluoro-4-(1-hydroxyethyl)-2-methylquinolin-6-yl]boronic acid?
The InChIKey is OMYLSZWIZQSVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BFNO3/c1-6-3-9(7(2)16)10-4-8(13(17)18)5-11(14)12(10)15-6/h3-5,7,16-18H,1-2H3.
What are the key properties of [8-fluoro-4-(1-hydroxyethyl)-2-methylquinolin-6-yl]boronic acid?
[8-fluoro-4-(1-hydroxyethyl)-2-methylquinolin-6-yl]boronic acid has a molecular weight of 249.05 g/mol, XLogP of 0.42, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-fluoro-4-(1-hydroxyethyl)-2-methylquinolin-6-yl]boronic acid is sourced from PubChem (CID 174021497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).