2-(2-fluoro-4-piperazin-1-ylphenyl)acetaldehyde

C12H15FN2O — CID 87928954

IUPAC2-(2-fluoro-4-piperazin-1-ylphenyl)acetaldehyde
SMILESO=CCc1ccc(N2CCNCC2)cc1F
InChIInChI=1S/C12H15FN2O/c13-12-9-11(2-1-10(12)3-8-16)15-6-4-14-5-7-15/h1-2,8-9,14H,3-7H2
InChIKeyFSJGHMHTMCSRPQ-UHFFFAOYSA-N
MW222.26 g/mol
LogP0.98
Rot. Bonds3

About 2-(2-fluoro-4-piperazin-1-ylphenyl)acetaldehyde

2-(2-fluoro-4-piperazin-1-ylphenyl)acetaldehyde (PubChem CID 87928954) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-(2-fluoro-4-piperazin-1-ylphenyl)acetaldehyde.

Molecular Properties

Compound Name2-(2-fluoro-4-piperazin-1-ylphenyl)acetaldehyde
PubChem CID87928954
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name2-(2-fluoro-4-piperazin-1-ylphenyl)acetaldehyde
SMILESO=CCc1ccc(N2CCNCC2)cc1F
InChIInChI=1S/C12H15FN2O/c13-12-9-11(2-1-10(12)3-8-16)15-6-4-14-5-7-15/h1-2,8-9,14H,3-7H2
InChIKeyFSJGHMHTMCSRPQ-UHFFFAOYSA-N
XLogP0.98
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 ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-piperazin-1-ylphenyl)acetaldehyde?
The IUPAC name of 2-(2-fluoro-4-piperazin-1-ylphenyl)acetaldehyde (CID 87928954) is 2-(2-fluoro-4-piperazin-1-ylphenyl)acetaldehyde.
What is the SMILES notation for 2-(2-fluoro-4-piperazin-1-ylphenyl)acetaldehyde?
The canonical SMILES for 2-(2-fluoro-4-piperazin-1-ylphenyl)acetaldehyde is O=CCc1ccc(N2CCNCC2)cc1F.
What is the InChIKey of 2-(2-fluoro-4-piperazin-1-ylphenyl)acetaldehyde?
The InChIKey is FSJGHMHTMCSRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c13-12-9-11(2-1-10(12)3-8-16)15-6-4-14-5-7-15/h1-2,8-9,14H,3-7H2.
What are the key properties of 2-(2-fluoro-4-piperazin-1-ylphenyl)acetaldehyde?
2-(2-fluoro-4-piperazin-1-ylphenyl)acetaldehyde has a molecular weight of 222.26 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-piperazin-1-ylphenyl)acetaldehyde is sourced from PubChem (CID 87928954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).