2-fluoro-2-phenyl-2-piperazin-1-ylacetaldehyde

C12H15FN2O — CID 90420859

IUPAC2-fluoro-2-phenyl-2-piperazin-1-ylacetaldehyde
SMILESO=CC(F)(c1ccccc1)N1CCNCC1
InChIInChI=1S/C12H15FN2O/c13-12(10-16,11-4-2-1-3-5-11)15-8-6-14-7-9-15/h1-5,10,14H,6-9H2
InChIKeyIQBZORFWAOBXNC-UHFFFAOYSA-N
MW222.26 g/mol
LogP0.91
Rot. Bonds3

About 2-fluoro-2-phenyl-2-piperazin-1-ylacetaldehyde

2-fluoro-2-phenyl-2-piperazin-1-ylacetaldehyde (PubChem CID 90420859) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-fluoro-2-phenyl-2-piperazin-1-ylacetaldehyde.

Molecular Properties

Compound Name2-fluoro-2-phenyl-2-piperazin-1-ylacetaldehyde
PubChem CID90420859
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name2-fluoro-2-phenyl-2-piperazin-1-ylacetaldehyde
SMILESO=CC(F)(c1ccccc1)N1CCNCC1
InChIInChI=1S/C12H15FN2O/c13-12(10-16,11-4-2-1-3-5-11)15-8-6-14-7-9-15/h1-5,10,14H,6-9H2
InChIKeyIQBZORFWAOBXNC-UHFFFAOYSA-N
XLogP0.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-phenyl-2-piperazin-1-ylacetaldehyde?
The IUPAC name of 2-fluoro-2-phenyl-2-piperazin-1-ylacetaldehyde (CID 90420859) is 2-fluoro-2-phenyl-2-piperazin-1-ylacetaldehyde.
What is the SMILES notation for 2-fluoro-2-phenyl-2-piperazin-1-ylacetaldehyde?
The canonical SMILES for 2-fluoro-2-phenyl-2-piperazin-1-ylacetaldehyde is O=CC(F)(c1ccccc1)N1CCNCC1.
What is the InChIKey of 2-fluoro-2-phenyl-2-piperazin-1-ylacetaldehyde?
The InChIKey is IQBZORFWAOBXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c13-12(10-16,11-4-2-1-3-5-11)15-8-6-14-7-9-15/h1-5,10,14H,6-9H2.
What are the key properties of 2-fluoro-2-phenyl-2-piperazin-1-ylacetaldehyde?
2-fluoro-2-phenyl-2-piperazin-1-ylacetaldehyde has a molecular weight of 222.26 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-phenyl-2-piperazin-1-ylacetaldehyde is sourced from PubChem (CID 90420859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).