CID 158662845

C14H6BF8I2N2O2 — CID 158662845

IUPAC—
SMILESO=C(c1c(I)ccnc1F)C(F)(F)F.OC(c1c(I)ccnc1F)C(F)(F)F.[B]
InChIInChI=1S/C7H4F4INO.C7H2F4INO.B/c2*8-6-4(3(12)1-2-13-6)5(14)7(9,10)11;/h1-2,5,14H;1-2H;
InChIKeyWISAOKWFCUPDOI-UHFFFAOYSA-N
MW650.82 g/mol
LogP4.61
Rot. Bonds2

About CID 158662845

CID 158662845 (PubChem CID 158662845) has the molecular formula C14H6BF8I2N2O2 and a molecular weight of 650.82 g/mol.

Molecular Properties

Compound NameCID 158662845
PubChem CID158662845
Molecular FormulaC14H6BF8I2N2O2
Molecular Weight650.82 g/mol
Exact Mass650.85
IUPAC Name—
SMILESO=C(c1c(I)ccnc1F)C(F)(F)F.OC(c1c(I)ccnc1F)C(F)(F)F.[B]
InChIInChI=1S/C7H4F4INO.C7H2F4INO.B/c2*8-6-4(3(12)1-2-13-6)5(14)7(9,10)11;/h1-2,5,14H;1-2H;
InChIKeyWISAOKWFCUPDOI-UHFFFAOYSA-N
XLogP4.61
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.82
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze CID 158662845 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 158662845?
The IUPAC name of CID 158662845 (CID 158662845) is not available.
What is the SMILES notation for CID 158662845?
The canonical SMILES for CID 158662845 is O=C(c1c(I)ccnc1F)C(F)(F)F.OC(c1c(I)ccnc1F)C(F)(F)F.[B].
What is the InChIKey of CID 158662845?
The InChIKey is WISAOKWFCUPDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F4INO.C7H2F4INO.B/c2*8-6-4(3(12)1-2-13-6)5(14)7(9,10)11;/h1-2,5,14H;1-2H;.
What are the key properties of CID 158662845?
CID 158662845 has a molecular weight of 650.82 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158662845 is sourced from PubChem (CID 158662845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).