[2-chloro-5-(trifluoromethoxy)phenyl]boronic acid;pyridazine

C11H9BClF3N2O3 — CID 157430494

IUPAC[2-chloro-5-(trifluoromethoxy)phenyl]boronic acid;pyridazine
SMILESOB(O)c1cc(OC(F)(F)F)ccc1Cl.c1ccnnc1
InChIInChI=1S/C7H5BClF3O3.C4H4N2/c9-6-2-1-4(15-7(10,11)12)3-5(6)8(13)14;1-2-4-6-5-3-1/h1-3,13-14H;1-4H
InChIKeyBQLYHACWTPMIQV-UHFFFAOYSA-N
MW320.46 g/mol
LogP1.39
Rot. Bonds2

About [2-chloro-5-(trifluoromethoxy)phenyl]boronic acid;pyridazine

[2-chloro-5-(trifluoromethoxy)phenyl]boronic acid;pyridazine (PubChem CID 157430494) has the molecular formula C11H9BClF3N2O3 and a molecular weight of 320.46 g/mol. Its IUPAC name is [2-chloro-5-(trifluoromethoxy)phenyl]boronic acid;pyridazine.

Molecular Properties

Compound Name[2-chloro-5-(trifluoromethoxy)phenyl]boronic acid;pyridazine
PubChem CID157430494
Molecular FormulaC11H9BClF3N2O3
Molecular Weight320.46 g/mol
Exact Mass320.03
IUPAC Name[2-chloro-5-(trifluoromethoxy)phenyl]boronic acid;pyridazine
SMILESOB(O)c1cc(OC(F)(F)F)ccc1Cl.c1ccnnc1
InChIInChI=1S/C7H5BClF3O3.C4H4N2/c9-6-2-1-4(15-7(10,11)12)3-5(6)8(13)14;1-2-4-6-5-3-1/h1-3,13-14H;1-4H
InChIKeyBQLYHACWTPMIQV-UHFFFAOYSA-N
XLogP1.39
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-chloro-5-(trifluoromethoxy)phenyl]boronic acid;pyridazine 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 [2-chloro-5-(trifluoromethoxy)phenyl]boronic acid;pyridazine?
The IUPAC name of [2-chloro-5-(trifluoromethoxy)phenyl]boronic acid;pyridazine (CID 157430494) is [2-chloro-5-(trifluoromethoxy)phenyl]boronic acid;pyridazine.
What is the SMILES notation for [2-chloro-5-(trifluoromethoxy)phenyl]boronic acid;pyridazine?
The canonical SMILES for [2-chloro-5-(trifluoromethoxy)phenyl]boronic acid;pyridazine is OB(O)c1cc(OC(F)(F)F)ccc1Cl.c1ccnnc1.
What is the InChIKey of [2-chloro-5-(trifluoromethoxy)phenyl]boronic acid;pyridazine?
The InChIKey is BQLYHACWTPMIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BClF3O3.C4H4N2/c9-6-2-1-4(15-7(10,11)12)3-5(6)8(13)14;1-2-4-6-5-3-1/h1-3,13-14H;1-4H.
What are the key properties of [2-chloro-5-(trifluoromethoxy)phenyl]boronic acid;pyridazine?
[2-chloro-5-(trifluoromethoxy)phenyl]boronic acid;pyridazine has a molecular weight of 320.46 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(trifluoromethoxy)phenyl]boronic acid;pyridazine is sourced from PubChem (CID 157430494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).