CID 123988407

C9H9BFO — CID 123988407

IUPAC—
SMILESC[B]c1cc(C=O)c(F)cc1C
InChIInChI=1S/C9H9BFO/c1-6-3-9(11)7(5-12)4-8(6)10-2/h3-5H,1-2H3
InChIKeyWMGIHYGUZOEDRX-UHFFFAOYSA-N
MW162.98 g/mol
LogP1.32
Rot. Bonds2

About CID 123988407

CID 123988407 (PubChem CID 123988407) has the molecular formula C9H9BFO and a molecular weight of 162.98 g/mol.

Molecular Properties

Compound NameCID 123988407
PubChem CID123988407
Molecular FormulaC9H9BFO
Molecular Weight162.98 g/mol
Exact Mass163.07
IUPAC Name—
SMILESC[B]c1cc(C=O)c(F)cc1C
InChIInChI=1S/C9H9BFO/c1-6-3-9(11)7(5-12)4-8(6)10-2/h3-5H,1-2H3
InChIKeyWMGIHYGUZOEDRX-UHFFFAOYSA-N
XLogP1.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.98
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 123988407 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 123988407?
The IUPAC name of CID 123988407 (CID 123988407) is not available.
What is the SMILES notation for CID 123988407?
The canonical SMILES for CID 123988407 is C[B]c1cc(C=O)c(F)cc1C.
What is the InChIKey of CID 123988407?
The InChIKey is WMGIHYGUZOEDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BFO/c1-6-3-9(11)7(5-12)4-8(6)10-2/h3-5H,1-2H3.
What are the key properties of CID 123988407?
CID 123988407 has a molecular weight of 162.98 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123988407 is sourced from PubChem (CID 123988407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).