CID 169130930

C6H3BClF2N — CID 169130930

IUPAC—
SMILES[B]C(Cl)c1ncc(F)cc1F
InChIInChI=1S/C6H3BClF2N/c7-6(8)5-4(10)1-3(9)2-11-5/h1-2,6H
InChIKeyJQDITTMIQNKKOF-UHFFFAOYSA-N
MW173.36 g/mol
LogP1.77
Rot. Bonds1

About CID 169130930

CID 169130930 (PubChem CID 169130930) has the molecular formula C6H3BClF2N and a molecular weight of 173.36 g/mol.

Molecular Properties

Compound NameCID 169130930
PubChem CID169130930
Molecular FormulaC6H3BClF2N
Molecular Weight173.36 g/mol
Exact Mass173.00
IUPAC Name—
SMILES[B]C(Cl)c1ncc(F)cc1F
InChIInChI=1S/C6H3BClF2N/c7-6(8)5-4(10)1-3(9)2-11-5/h1-2,6H
InChIKeyJQDITTMIQNKKOF-UHFFFAOYSA-N
XLogP1.77
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.36
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 169130930 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 169130930?
The IUPAC name of CID 169130930 (CID 169130930) is not available.
What is the SMILES notation for CID 169130930?
The canonical SMILES for CID 169130930 is [B]C(Cl)c1ncc(F)cc1F.
What is the InChIKey of CID 169130930?
The InChIKey is JQDITTMIQNKKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BClF2N/c7-6(8)5-4(10)1-3(9)2-11-5/h1-2,6H.
What are the key properties of CID 169130930?
CID 169130930 has a molecular weight of 173.36 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169130930 is sourced from PubChem (CID 169130930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).