CID 89284542

C16H12BF6O4 — CID 89284542

IUPAC—
SMILESFC(F)(F)COc1ccc(O[B]Oc2ccc(OCC(F)(F)F)cc2)cc1
InChIInChI=1S/C16H12BF6O4/c18-15(19,20)9-24-11-1-5-13(6-2-11)26-17-27-14-7-3-12(4-8-14)25-10-16(21,22)23/h1-8H,9-10H2
InChIKeyHGNGXBZJLYHDGC-UHFFFAOYSA-N
MW393.07 g/mol
LogP4.56
Rot. Bonds8

About CID 89284542

CID 89284542 (PubChem CID 89284542) has the molecular formula C16H12BF6O4 and a molecular weight of 393.07 g/mol.

Molecular Properties

Compound NameCID 89284542
PubChem CID89284542
Molecular FormulaC16H12BF6O4
Molecular Weight393.07 g/mol
Exact Mass393.07
IUPAC Name—
SMILESFC(F)(F)COc1ccc(O[B]Oc2ccc(OCC(F)(F)F)cc2)cc1
InChIInChI=1S/C16H12BF6O4/c18-15(19,20)9-24-11-1-5-13(6-2-11)26-17-27-14-7-3-12(4-8-14)25-10-16(21,22)23/h1-8H,9-10H2
InChIKeyHGNGXBZJLYHDGC-UHFFFAOYSA-N
XLogP4.56
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.07
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 89284542?
The IUPAC name of CID 89284542 (CID 89284542) is not available.
What is the SMILES notation for CID 89284542?
The canonical SMILES for CID 89284542 is FC(F)(F)COc1ccc(O[B]Oc2ccc(OCC(F)(F)F)cc2)cc1.
What is the InChIKey of CID 89284542?
The InChIKey is HGNGXBZJLYHDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BF6O4/c18-15(19,20)9-24-11-1-5-13(6-2-11)26-17-27-14-7-3-12(4-8-14)25-10-16(21,22)23/h1-8H,9-10H2.
What are the key properties of CID 89284542?
CID 89284542 has a molecular weight of 393.07 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89284542 is sourced from PubChem (CID 89284542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).