CID 89155806

C6H5BFN — CID 89155806

IUPAC—
SMILES[B]c1ncc(C)cc1F
InChIInChI=1S/C6H5BFN/c1-4-2-5(8)6(7)9-3-4/h2-3H,1H3
InChIKeyPZQKJCNKLPBILK-UHFFFAOYSA-N
MW120.92 g/mol
LogP0.32
Rot. Bonds

About CID 89155806

CID 89155806 (PubChem CID 89155806) has the molecular formula C6H5BFN and a molecular weight of 120.92 g/mol.

Molecular Properties

Compound NameCID 89155806
PubChem CID89155806
Molecular FormulaC6H5BFN
Molecular Weight120.92 g/mol
Exact Mass121.05
IUPAC Name—
SMILES[B]c1ncc(C)cc1F
InChIInChI=1S/C6H5BFN/c1-4-2-5(8)6(7)9-3-4/h2-3H,1H3
InChIKeyPZQKJCNKLPBILK-UHFFFAOYSA-N
XLogP0.32
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.92
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 89155806?
The IUPAC name of CID 89155806 (CID 89155806) is not available.
What is the SMILES notation for CID 89155806?
The canonical SMILES for CID 89155806 is [B]c1ncc(C)cc1F.
What is the InChIKey of CID 89155806?
The InChIKey is PZQKJCNKLPBILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BFN/c1-4-2-5(8)6(7)9-3-4/h2-3H,1H3.
What are the key properties of CID 89155806?
CID 89155806 has a molecular weight of 120.92 g/mol, XLogP of 0.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89155806 is sourced from PubChem (CID 89155806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).