CID 68547080

C7H6BClF3O2 — CID 68547080

IUPAC—
SMILESFC(F)(F)c1cccc(Cl)c1.O[B]O
InChIInChI=1S/C7H4ClF3.BH2O2/c8-6-3-1-2-5(4-6)7(9,10)11;2-1-3/h1-4H;2-3H
InChIKeyIKFJTFLFVVHOAA-UHFFFAOYSA-N
MW225.38 g/mol
LogP1.86
Rot. Bonds

About CID 68547080

CID 68547080 (PubChem CID 68547080) has the molecular formula C7H6BClF3O2 and a molecular weight of 225.38 g/mol.

Molecular Properties

Compound NameCID 68547080
PubChem CID68547080
Molecular FormulaC7H6BClF3O2
Molecular Weight225.38 g/mol
Exact Mass225.01
IUPAC Name—
SMILESFC(F)(F)c1cccc(Cl)c1.O[B]O
InChIInChI=1S/C7H4ClF3.BH2O2/c8-6-3-1-2-5(4-6)7(9,10)11;2-1-3/h1-4H;2-3H
InChIKeyIKFJTFLFVVHOAA-UHFFFAOYSA-N
XLogP1.86
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 51.86
H-Bond Donors ≤ 52
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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CID 59626106
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Frequently Asked Questions

What is the IUPAC name of CID 68547080?
The IUPAC name of CID 68547080 (CID 68547080) is not available.
What is the SMILES notation for CID 68547080?
The canonical SMILES for CID 68547080 is FC(F)(F)c1cccc(Cl)c1.O[B]O.
What is the InChIKey of CID 68547080?
The InChIKey is IKFJTFLFVVHOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF3.BH2O2/c8-6-3-1-2-5(4-6)7(9,10)11;2-1-3/h1-4H;2-3H.
What are the key properties of CID 68547080?
CID 68547080 has a molecular weight of 225.38 g/mol, XLogP of 1.86, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68547080 is sourced from PubChem (CID 68547080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).