3-fluoro-2-piperazin-1-ylbenzaldehyde

C11H13FN2O — CID 26188733

IUPAC3-fluoro-2-piperazin-1-ylbenzaldehyde
SMILESO=Cc1cccc(F)c1N1CCNCC1
InChIInChI=1S/C11H13FN2O/c12-10-3-1-2-9(8-15)11(10)14-6-4-13-5-7-14/h1-3,8,13H,4-7H2
InChIKeyKXYNXHSKLHDOMC-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.05
Rot. Bonds2

About 3-fluoro-2-piperazin-1-ylbenzaldehyde

3-fluoro-2-piperazin-1-ylbenzaldehyde (PubChem CID 26188733) has the molecular formula C11H13FN2O and a molecular weight of 208.24 g/mol. Its IUPAC name is 3-fluoro-2-piperazin-1-ylbenzaldehyde.

Molecular Properties

Compound Name3-fluoro-2-piperazin-1-ylbenzaldehyde
PubChem CID26188733
Molecular FormulaC11H13FN2O
Molecular Weight208.24 g/mol
Exact Mass208.10
IUPAC Name3-fluoro-2-piperazin-1-ylbenzaldehyde
SMILESO=Cc1cccc(F)c1N1CCNCC1
InChIInChI=1S/C11H13FN2O/c12-10-3-1-2-9(8-15)11(10)14-6-4-13-5-7-14/h1-3,8,13H,4-7H2
InChIKeyKXYNXHSKLHDOMC-UHFFFAOYSA-N
XLogP1.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-fluoro-2-piperazin-1-ylbenzaldehyde 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 3-fluoro-2-piperazin-1-ylbenzaldehyde?
The IUPAC name of 3-fluoro-2-piperazin-1-ylbenzaldehyde (CID 26188733) is 3-fluoro-2-piperazin-1-ylbenzaldehyde.
What is the SMILES notation for 3-fluoro-2-piperazin-1-ylbenzaldehyde?
The canonical SMILES for 3-fluoro-2-piperazin-1-ylbenzaldehyde is O=Cc1cccc(F)c1N1CCNCC1.
What is the InChIKey of 3-fluoro-2-piperazin-1-ylbenzaldehyde?
The InChIKey is KXYNXHSKLHDOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O/c12-10-3-1-2-9(8-15)11(10)14-6-4-13-5-7-14/h1-3,8,13H,4-7H2.
What are the key properties of 3-fluoro-2-piperazin-1-ylbenzaldehyde?
3-fluoro-2-piperazin-1-ylbenzaldehyde has a molecular weight of 208.24 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-piperazin-1-ylbenzaldehyde is sourced from PubChem (CID 26188733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).