CID 168906625

C8H4BF2N — CID 168906625

IUPAC—
SMILES[B]c1ccc(F)c(F)c1CC#N
InChIInChI=1S/C8H4BF2N/c9-6-1-2-7(10)8(11)5(6)3-4-12/h1-2H,3H2
InChIKeyTZYZNZXVHOAQCA-UHFFFAOYSA-N
MW162.94 g/mol
LogP0.82
Rot. Bonds1

About CID 168906625

CID 168906625 (PubChem CID 168906625) has the molecular formula C8H4BF2N and a molecular weight of 162.94 g/mol.

Molecular Properties

Compound NameCID 168906625
PubChem CID168906625
Molecular FormulaC8H4BF2N
Molecular Weight162.94 g/mol
Exact Mass163.04
IUPAC Name—
SMILES[B]c1ccc(F)c(F)c1CC#N
InChIInChI=1S/C8H4BF2N/c9-6-1-2-7(10)8(11)5(6)3-4-12/h1-2H,3H2
InChIKeyTZYZNZXVHOAQCA-UHFFFAOYSA-N
XLogP0.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.94
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 168906625 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 168906625?
The IUPAC name of CID 168906625 (CID 168906625) is not available.
What is the SMILES notation for CID 168906625?
The canonical SMILES for CID 168906625 is [B]c1ccc(F)c(F)c1CC#N.
What is the InChIKey of CID 168906625?
The InChIKey is TZYZNZXVHOAQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BF2N/c9-6-1-2-7(10)8(11)5(6)3-4-12/h1-2H,3H2.
What are the key properties of CID 168906625?
CID 168906625 has a molecular weight of 162.94 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168906625 is sourced from PubChem (CID 168906625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).