CID 22169592

C6H5BFO2 — CID 22169592

IUPAC—
SMILESFc1cc2ccc1-2.O[B]O
InChIInChI=1S/C6H3F.BH2O2/c7-6-3-4-1-2-5(4)6;2-1-3/h1-3H;2-3H
InChIKeyBYHMIBUIPGWACD-UHFFFAOYSA-N
MW138.91 g/mol
LogP0.31
Rot. Bonds

About CID 22169592

CID 22169592 (PubChem CID 22169592) has the molecular formula C6H5BFO2 and a molecular weight of 138.91 g/mol.

Molecular Properties

Compound NameCID 22169592
PubChem CID22169592
Molecular FormulaC6H5BFO2
Molecular Weight138.91 g/mol
Exact Mass139.04
IUPAC Name—
SMILESFc1cc2ccc1-2.O[B]O
InChIInChI=1S/C6H3F.BH2O2/c7-6-3-4-1-2-5(4)6;2-1-3/h1-3H;2-3H
InChIKeyBYHMIBUIPGWACD-UHFFFAOYSA-N
XLogP0.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.91
LogP ≤ 50.31
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 22169592?
The IUPAC name of CID 22169592 (CID 22169592) is not available.
What is the SMILES notation for CID 22169592?
The canonical SMILES for CID 22169592 is Fc1cc2ccc1-2.O[B]O.
What is the InChIKey of CID 22169592?
The InChIKey is BYHMIBUIPGWACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F.BH2O2/c7-6-3-4-1-2-5(4)6;2-1-3/h1-3H;2-3H.
What are the key properties of CID 22169592?
CID 22169592 has a molecular weight of 138.91 g/mol, XLogP of 0.31, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22169592 is sourced from PubChem (CID 22169592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).