1-ethyl-2-(4-fluorophenyl)azaborinine

C12H13BFN — CID 102434819

IUPAC1-ethyl-2-(4-fluorophenyl)azaborinine
SMILESCCN1C=CC=CB1c1ccc(F)cc1
InChIInChI=1S/C12H13BFN/c1-2-15-10-4-3-9-13(15)11-5-7-12(14)8-6-11/h3-10H,2H2,1H3
InChIKeyBLGWQPDTHPLJHA-UHFFFAOYSA-N
MW201.05 g/mol
LogP1.97
Rot. Bonds2

About 1-ethyl-2-(4-fluorophenyl)azaborinine

1-ethyl-2-(4-fluorophenyl)azaborinine (PubChem CID 102434819) has the molecular formula C12H13BFN and a molecular weight of 201.05 g/mol. Its IUPAC name is 1-ethyl-2-(4-fluorophenyl)azaborinine.

Molecular Properties

Compound Name1-ethyl-2-(4-fluorophenyl)azaborinine
PubChem CID102434819
Molecular FormulaC12H13BFN
Molecular Weight201.05 g/mol
Exact Mass201.11
IUPAC Name1-ethyl-2-(4-fluorophenyl)azaborinine
SMILESCCN1C=CC=CB1c1ccc(F)cc1
InChIInChI=1S/C12H13BFN/c1-2-15-10-4-3-9-13(15)11-5-7-12(14)8-6-11/h3-10H,2H2,1H3
InChIKeyBLGWQPDTHPLJHA-UHFFFAOYSA-N
XLogP1.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.05
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-ethyl-2-(4-fluorophenyl)azaborinine 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 1-ethyl-2-(4-fluorophenyl)azaborinine?
The IUPAC name of 1-ethyl-2-(4-fluorophenyl)azaborinine (CID 102434819) is 1-ethyl-2-(4-fluorophenyl)azaborinine.
What is the SMILES notation for 1-ethyl-2-(4-fluorophenyl)azaborinine?
The canonical SMILES for 1-ethyl-2-(4-fluorophenyl)azaborinine is CCN1C=CC=CB1c1ccc(F)cc1.
What is the InChIKey of 1-ethyl-2-(4-fluorophenyl)azaborinine?
The InChIKey is BLGWQPDTHPLJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BFN/c1-2-15-10-4-3-9-13(15)11-5-7-12(14)8-6-11/h3-10H,2H2,1H3.
What are the key properties of 1-ethyl-2-(4-fluorophenyl)azaborinine?
1-ethyl-2-(4-fluorophenyl)azaborinine has a molecular weight of 201.05 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(4-fluorophenyl)azaborinine is sourced from PubChem (CID 102434819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).