CID 161076244

C6H4BFNa — CID 161076244

IUPAC—
SMILESFc1cc[c-]cc1.[B].[Na+]
InChIInChI=1S/C6H4F.B.Na/c7-6-4-2-1-3-5-6;;/h2-5H;;/q-1;;+1
InChIKeyKGKGHDJKCKNOEU-UHFFFAOYSA-N
MW128.90 g/mol
LogP-1.75
Rot. Bonds

About CID 161076244

CID 161076244 (PubChem CID 161076244) has the molecular formula C6H4BFNa and a molecular weight of 128.90 g/mol.

Molecular Properties

Compound NameCID 161076244
PubChem CID161076244
Molecular FormulaC6H4BFNa
Molecular Weight128.90 g/mol
Exact Mass129.03
IUPAC Name—
SMILESFc1cc[c-]cc1.[B].[Na+]
InChIInChI=1S/C6H4F.B.Na/c7-6-4-2-1-3-5-6;;/h2-5H;;/q-1;;+1
InChIKeyKGKGHDJKCKNOEU-UHFFFAOYSA-N
XLogP-1.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.90
LogP ≤ 5-1.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze CID 161076244 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 161076244?
The IUPAC name of CID 161076244 (CID 161076244) is not available.
What is the SMILES notation for CID 161076244?
The canonical SMILES for CID 161076244 is Fc1cc[c-]cc1.[B].[Na+].
What is the InChIKey of CID 161076244?
The InChIKey is KGKGHDJKCKNOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F.B.Na/c7-6-4-2-1-3-5-6;;/h2-5H;;/q-1;;+1.
What are the key properties of CID 161076244?
CID 161076244 has a molecular weight of 128.90 g/mol, XLogP of -1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161076244 is sourced from PubChem (CID 161076244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).