CID 177017245

C8H4BFN2O — CID 177017245

IUPAC—
SMILES[B]c1ccc(-c2ncon2)c(F)c1
InChIInChI=1S/C8H4BFN2O/c9-5-1-2-6(7(10)3-5)8-11-4-13-12-8/h1-4H
InChIKeyAHDPKBLCUDTJRF-UHFFFAOYSA-N
MW173.94 g/mol
LogP0.67
Rot. Bonds1

About CID 177017245

CID 177017245 (PubChem CID 177017245) has the molecular formula C8H4BFN2O and a molecular weight of 173.94 g/mol.

Molecular Properties

Compound NameCID 177017245
PubChem CID177017245
Molecular FormulaC8H4BFN2O
Molecular Weight173.94 g/mol
Exact Mass174.04
IUPAC Name—
SMILES[B]c1ccc(-c2ncon2)c(F)c1
InChIInChI=1S/C8H4BFN2O/c9-5-1-2-6(7(10)3-5)8-11-4-13-12-8/h1-4H
InChIKeyAHDPKBLCUDTJRF-UHFFFAOYSA-N
XLogP0.67
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.94
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 177017245?
The IUPAC name of CID 177017245 (CID 177017245) is not available.
What is the SMILES notation for CID 177017245?
The canonical SMILES for CID 177017245 is [B]c1ccc(-c2ncon2)c(F)c1.
What is the InChIKey of CID 177017245?
The InChIKey is AHDPKBLCUDTJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BFN2O/c9-5-1-2-6(7(10)3-5)8-11-4-13-12-8/h1-4H.
What are the key properties of CID 177017245?
CID 177017245 has a molecular weight of 173.94 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177017245 is sourced from PubChem (CID 177017245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).