CID 69055429

C12H6BCl2F2O2 — CID 69055429

IUPAC—
SMILESFc1ccc(Cl)c(O[B]Oc2cc(F)ccc2Cl)c1
InChIInChI=1S/C12H6BCl2F2O2/c14-9-3-1-7(16)5-11(9)18-13-19-12-6-8(17)2-4-10(12)15/h1-6H
InChIKeyHMIKPZJDSAGRHQ-UHFFFAOYSA-N
MW301.89 g/mol
LogP4.26
Rot. Bonds4

About CID 69055429

CID 69055429 (PubChem CID 69055429) has the molecular formula C12H6BCl2F2O2 and a molecular weight of 301.89 g/mol.

Molecular Properties

Compound NameCID 69055429
PubChem CID69055429
Molecular FormulaC12H6BCl2F2O2
Molecular Weight301.89 g/mol
Exact Mass300.98
IUPAC Name—
SMILESFc1ccc(Cl)c(O[B]Oc2cc(F)ccc2Cl)c1
InChIInChI=1S/C12H6BCl2F2O2/c14-9-3-1-7(16)5-11(9)18-13-19-12-6-8(17)2-4-10(12)15/h1-6H
InChIKeyHMIKPZJDSAGRHQ-UHFFFAOYSA-N
XLogP4.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.89
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 69055429 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 CID 69055429?
The IUPAC name of CID 69055429 (CID 69055429) is not available.
What is the SMILES notation for CID 69055429?
The canonical SMILES for CID 69055429 is Fc1ccc(Cl)c(O[B]Oc2cc(F)ccc2Cl)c1.
What is the InChIKey of CID 69055429?
The InChIKey is HMIKPZJDSAGRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BCl2F2O2/c14-9-3-1-7(16)5-11(9)18-13-19-12-6-8(17)2-4-10(12)15/h1-6H.
What are the key properties of CID 69055429?
CID 69055429 has a molecular weight of 301.89 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69055429 is sourced from PubChem (CID 69055429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).