CID 155571882

C8H6BF3N2O2 — CID 155571882

IUPAC—
SMILES[B]CNC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C8H6BF3N2O2/c9-3-13-6(15)4-1-2-5(8(10,11)12)14-7(4)16/h1-2H,3H2,(H,13,15)(H,14,16)
InChIKeyXFKKEOPUCGGAPC-UHFFFAOYSA-N
MW229.95 g/mol
LogP0.25
Rot. Bonds2

About CID 155571882

CID 155571882 (PubChem CID 155571882) has the molecular formula C8H6BF3N2O2 and a molecular weight of 229.95 g/mol.

Molecular Properties

Compound NameCID 155571882
PubChem CID155571882
Molecular FormulaC8H6BF3N2O2
Molecular Weight229.95 g/mol
Exact Mass230.05
IUPAC Name—
SMILES[B]CNC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C8H6BF3N2O2/c9-3-13-6(15)4-1-2-5(8(10,11)12)14-7(4)16/h1-2H,3H2,(H,13,15)(H,14,16)
InChIKeyXFKKEOPUCGGAPC-UHFFFAOYSA-N
XLogP0.25
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.95
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 155571882?
The IUPAC name of CID 155571882 (CID 155571882) is not available.
What is the SMILES notation for CID 155571882?
The canonical SMILES for CID 155571882 is [B]CNC(=O)c1ccc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of CID 155571882?
The InChIKey is XFKKEOPUCGGAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BF3N2O2/c9-3-13-6(15)4-1-2-5(8(10,11)12)14-7(4)16/h1-2H,3H2,(H,13,15)(H,14,16).
What are the key properties of CID 155571882?
CID 155571882 has a molecular weight of 229.95 g/mol, XLogP of 0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155571882 is sourced from PubChem (CID 155571882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).