CID 165401869

C13H7B2F3O2 — CID 165401869

IUPAC—
SMILES[B]c1c(O)c(F)c([B])c(-c2cc(F)c(C)c(F)c2)c1O
InChIInChI=1S/C13H7B2F3O2/c1-4-6(16)2-5(3-7(4)17)8-9(14)11(18)13(20)10(15)12(8)19/h2-3,19-20H,1H3
InChIKeyVPYPZNYZVZTCAP-UHFFFAOYSA-N
MW273.81 g/mol
LogP1.08
Rot. Bonds1

About CID 165401869

CID 165401869 (PubChem CID 165401869) has the molecular formula C13H7B2F3O2 and a molecular weight of 273.81 g/mol.

Molecular Properties

Compound NameCID 165401869
PubChem CID165401869
Molecular FormulaC13H7B2F3O2
Molecular Weight273.81 g/mol
Exact Mass274.06
IUPAC Name—
SMILES[B]c1c(O)c(F)c([B])c(-c2cc(F)c(C)c(F)c2)c1O
InChIInChI=1S/C13H7B2F3O2/c1-4-6(16)2-5(3-7(4)17)8-9(14)11(18)13(20)10(15)12(8)19/h2-3,19-20H,1H3
InChIKeyVPYPZNYZVZTCAP-UHFFFAOYSA-N
XLogP1.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.81
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 165401869 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 165401869?
The IUPAC name of CID 165401869 (CID 165401869) is not available.
What is the SMILES notation for CID 165401869?
The canonical SMILES for CID 165401869 is [B]c1c(O)c(F)c([B])c(-c2cc(F)c(C)c(F)c2)c1O.
What is the InChIKey of CID 165401869?
The InChIKey is VPYPZNYZVZTCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7B2F3O2/c1-4-6(16)2-5(3-7(4)17)8-9(14)11(18)13(20)10(15)12(8)19/h2-3,19-20H,1H3.
What are the key properties of CID 165401869?
CID 165401869 has a molecular weight of 273.81 g/mol, XLogP of 1.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165401869 is sourced from PubChem (CID 165401869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).