CID 123325049

C6H4BBrFO2 — CID 123325049

IUPAC—
SMILESO[B]Oc1cccc(Br)c1F
InChIInChI=1S/C6H4BBrFO2/c8-4-2-1-3-5(6(4)9)11-7-10/h1-3,10H
InChIKeyDZKPIUQXHYOBGV-UHFFFAOYSA-N
MW217.81 g/mol
LogP1.49
Rot. Bonds2

About CID 123325049

CID 123325049 (PubChem CID 123325049) has the molecular formula C6H4BBrFO2 and a molecular weight of 217.81 g/mol.

Molecular Properties

Compound NameCID 123325049
PubChem CID123325049
Molecular FormulaC6H4BBrFO2
Molecular Weight217.81 g/mol
Exact Mass216.95
IUPAC Name—
SMILESO[B]Oc1cccc(Br)c1F
InChIInChI=1S/C6H4BBrFO2/c8-4-2-1-3-5(6(4)9)11-7-10/h1-3,10H
InChIKeyDZKPIUQXHYOBGV-UHFFFAOYSA-N
XLogP1.49
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.81
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 123325049?
The IUPAC name of CID 123325049 (CID 123325049) is not available.
What is the SMILES notation for CID 123325049?
The canonical SMILES for CID 123325049 is O[B]Oc1cccc(Br)c1F.
What is the InChIKey of CID 123325049?
The InChIKey is DZKPIUQXHYOBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BBrFO2/c8-4-2-1-3-5(6(4)9)11-7-10/h1-3,10H.
What are the key properties of CID 123325049?
CID 123325049 has a molecular weight of 217.81 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123325049 is sourced from PubChem (CID 123325049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).