CID 57186179

C8H6BCl3 — CID 57186179

IUPAC—
SMILES[B]CC(Cl)(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C8H6BCl3/c9-5-8(11,12)6-1-3-7(10)4-2-6/h1-4H,5H2
InChIKeyXMKFWOOUQPASMR-UHFFFAOYSA-N
MW219.31 g/mol
LogP3.56
Rot. Bonds2

About CID 57186179

CID 57186179 (PubChem CID 57186179) has the molecular formula C8H6BCl3 and a molecular weight of 219.31 g/mol.

Molecular Properties

Compound NameCID 57186179
PubChem CID57186179
Molecular FormulaC8H6BCl3
Molecular Weight219.31 g/mol
Exact Mass217.96
IUPAC Name—
SMILES[B]CC(Cl)(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C8H6BCl3/c9-5-8(11,12)6-1-3-7(10)4-2-6/h1-4H,5H2
InChIKeyXMKFWOOUQPASMR-UHFFFAOYSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze CID 57186179 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 57186179?
The IUPAC name of CID 57186179 (CID 57186179) is not available.
What is the SMILES notation for CID 57186179?
The canonical SMILES for CID 57186179 is [B]CC(Cl)(Cl)c1ccc(Cl)cc1.
What is the InChIKey of CID 57186179?
The InChIKey is XMKFWOOUQPASMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BCl3/c9-5-8(11,12)6-1-3-7(10)4-2-6/h1-4H,5H2.
What are the key properties of CID 57186179?
CID 57186179 has a molecular weight of 219.31 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57186179 is sourced from PubChem (CID 57186179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).