CID 68840655

C16H16BF2O4 — CID 68840655

IUPAC—
SMILESCCOc1cc(O[B]Oc2ccc(F)c(OCC)c2)ccc1F
InChIInChI=1S/C16H16BF2O4/c1-3-20-15-9-11(5-7-13(15)18)22-17-23-12-6-8-14(19)16(10-12)21-4-2/h5-10H,3-4H2,1-2H3
InChIKeyWVNCNYBOCOUVHG-UHFFFAOYSA-N
MW321.11 g/mol
LogP3.75
Rot. Bonds8

About CID 68840655

CID 68840655 (PubChem CID 68840655) has the molecular formula C16H16BF2O4 and a molecular weight of 321.11 g/mol.

Molecular Properties

Compound NameCID 68840655
PubChem CID68840655
Molecular FormulaC16H16BF2O4
Molecular Weight321.11 g/mol
Exact Mass321.11
IUPAC Name—
SMILESCCOc1cc(O[B]Oc2ccc(F)c(OCC)c2)ccc1F
InChIInChI=1S/C16H16BF2O4/c1-3-20-15-9-11(5-7-13(15)18)22-17-23-12-6-8-14(19)16(10-12)21-4-2/h5-10H,3-4H2,1-2H3
InChIKeyWVNCNYBOCOUVHG-UHFFFAOYSA-N
XLogP3.75
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.11
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 68840655 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 68840655?
The IUPAC name of CID 68840655 (CID 68840655) is not available.
What is the SMILES notation for CID 68840655?
The canonical SMILES for CID 68840655 is CCOc1cc(O[B]Oc2ccc(F)c(OCC)c2)ccc1F.
What is the InChIKey of CID 68840655?
The InChIKey is WVNCNYBOCOUVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BF2O4/c1-3-20-15-9-11(5-7-13(15)18)22-17-23-12-6-8-14(19)16(10-12)21-4-2/h5-10H,3-4H2,1-2H3.
What are the key properties of CID 68840655?
CID 68840655 has a molecular weight of 321.11 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68840655 is sourced from PubChem (CID 68840655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).