3-fluoro-5-(4-phenylpiperazin-1-yl)benzaldehyde

C17H17FN2O — CID 106529031

IUPAC3-fluoro-5-(4-phenylpiperazin-1-yl)benzaldehyde
SMILESO=Cc1cc(F)cc(N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C17H17FN2O/c18-15-10-14(13-21)11-17(12-15)20-8-6-19(7-9-20)16-4-2-1-3-5-16/h1-5,10-13H,6-9H2
InChIKeyXRRSGXGHOXZOHT-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.96
Rot. Bonds3

About 3-fluoro-5-(4-phenylpiperazin-1-yl)benzaldehyde

3-fluoro-5-(4-phenylpiperazin-1-yl)benzaldehyde (PubChem CID 106529031) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-fluoro-5-(4-phenylpiperazin-1-yl)benzaldehyde.

Molecular Properties

Compound Name3-fluoro-5-(4-phenylpiperazin-1-yl)benzaldehyde
PubChem CID106529031
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name3-fluoro-5-(4-phenylpiperazin-1-yl)benzaldehyde
SMILESO=Cc1cc(F)cc(N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C17H17FN2O/c18-15-10-14(13-21)11-17(12-15)20-8-6-19(7-9-20)16-4-2-1-3-5-16/h1-5,10-13H,6-9H2
InChIKeyXRRSGXGHOXZOHT-UHFFFAOYSA-N
XLogP2.96
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-fluoro-5-(4-phenylpiperazin-1-yl)benzaldehyde 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-5-(4-phenylpiperazin-1-yl)benzaldehyde?
The IUPAC name of 3-fluoro-5-(4-phenylpiperazin-1-yl)benzaldehyde (CID 106529031) is 3-fluoro-5-(4-phenylpiperazin-1-yl)benzaldehyde.
What is the SMILES notation for 3-fluoro-5-(4-phenylpiperazin-1-yl)benzaldehyde?
The canonical SMILES for 3-fluoro-5-(4-phenylpiperazin-1-yl)benzaldehyde is O=Cc1cc(F)cc(N2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of 3-fluoro-5-(4-phenylpiperazin-1-yl)benzaldehyde?
The InChIKey is XRRSGXGHOXZOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c18-15-10-14(13-21)11-17(12-15)20-8-6-19(7-9-20)16-4-2-1-3-5-16/h1-5,10-13H,6-9H2.
What are the key properties of 3-fluoro-5-(4-phenylpiperazin-1-yl)benzaldehyde?
3-fluoro-5-(4-phenylpiperazin-1-yl)benzaldehyde has a molecular weight of 284.33 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(4-phenylpiperazin-1-yl)benzaldehyde is sourced from PubChem (CID 106529031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).