(5-bromo-2-fluorophenyl)-prop-2-enoxyborinic acid

C9H9BBrFO2 — CID 70140768

IUPAC(5-bromo-2-fluorophenyl)-prop-2-enoxyborinic acid
SMILESC=CCOB(O)c1cc(Br)ccc1F
InChIInChI=1S/C9H9BBrFO2/c1-2-5-14-10(13)8-6-7(11)3-4-9(8)12/h2-4,6,13H,1,5H2
InChIKeyHTDDLQHNXBZGNT-UHFFFAOYSA-N
MW258.88 g/mol
LogP1.48
Rot. Bonds4

About (5-bromo-2-fluorophenyl)-prop-2-enoxyborinic acid

(5-bromo-2-fluorophenyl)-prop-2-enoxyborinic acid (PubChem CID 70140768) has the molecular formula C9H9BBrFO2 and a molecular weight of 258.88 g/mol. Its IUPAC name is (5-bromo-2-fluorophenyl)-prop-2-enoxyborinic acid.

Molecular Properties

Compound Name(5-bromo-2-fluorophenyl)-prop-2-enoxyborinic acid
PubChem CID70140768
Molecular FormulaC9H9BBrFO2
Molecular Weight258.88 g/mol
Exact Mass257.99
IUPAC Name(5-bromo-2-fluorophenyl)-prop-2-enoxyborinic acid
SMILESC=CCOB(O)c1cc(Br)ccc1F
InChIInChI=1S/C9H9BBrFO2/c1-2-5-14-10(13)8-6-7(11)3-4-9(8)12/h2-4,6,13H,1,5H2
InChIKeyHTDDLQHNXBZGNT-UHFFFAOYSA-N
XLogP1.48
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.88
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5-bromo-2-fluorophenyl)-prop-2-enoxyborinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-fluorophenyl)-prop-2-enoxyborinic acid?
The IUPAC name of (5-bromo-2-fluorophenyl)-prop-2-enoxyborinic acid (CID 70140768) is (5-bromo-2-fluorophenyl)-prop-2-enoxyborinic acid.
What is the SMILES notation for (5-bromo-2-fluorophenyl)-prop-2-enoxyborinic acid?
The canonical SMILES for (5-bromo-2-fluorophenyl)-prop-2-enoxyborinic acid is C=CCOB(O)c1cc(Br)ccc1F.
What is the InChIKey of (5-bromo-2-fluorophenyl)-prop-2-enoxyborinic acid?
The InChIKey is HTDDLQHNXBZGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BBrFO2/c1-2-5-14-10(13)8-6-7(11)3-4-9(8)12/h2-4,6,13H,1,5H2.
What are the key properties of (5-bromo-2-fluorophenyl)-prop-2-enoxyborinic acid?
(5-bromo-2-fluorophenyl)-prop-2-enoxyborinic acid has a molecular weight of 258.88 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-fluorophenyl)-prop-2-enoxyborinic acid is sourced from PubChem (CID 70140768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).