2-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylmethoxypropanal

C20H23FN2O2 — CID 174577587

IUPAC2-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylmethoxypropanal
SMILESO=CC(COCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H23FN2O2/c21-18-6-8-19(9-7-18)22-10-12-23(13-11-22)20(14-24)16-25-15-17-4-2-1-3-5-17/h1-9,14,20H,10-13,15-16H2
InChIKeyYAMOIKKRJOKQEU-UHFFFAOYSA-N
MW342.41 g/mol
LogP2.73
Rot. Bonds7

About 2-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylmethoxypropanal

2-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylmethoxypropanal (PubChem CID 174577587) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylmethoxypropanal.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylmethoxypropanal
PubChem CID174577587
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Name2-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylmethoxypropanal
SMILESO=CC(COCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H23FN2O2/c21-18-6-8-19(9-7-18)22-10-12-23(13-11-22)20(14-24)16-25-15-17-4-2-1-3-5-17/h1-9,14,20H,10-13,15-16H2
InChIKeyYAMOIKKRJOKQEU-UHFFFAOYSA-N
XLogP2.73
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylmethoxypropanal?
The IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylmethoxypropanal (CID 174577587) is 2-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylmethoxypropanal.
What is the SMILES notation for 2-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylmethoxypropanal?
The canonical SMILES for 2-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylmethoxypropanal is O=CC(COCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylmethoxypropanal?
The InChIKey is YAMOIKKRJOKQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2/c21-18-6-8-19(9-7-18)22-10-12-23(13-11-22)20(14-24)16-25-15-17-4-2-1-3-5-17/h1-9,14,20H,10-13,15-16H2.
What are the key properties of 2-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylmethoxypropanal?
2-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylmethoxypropanal has a molecular weight of 342.41 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylmethoxypropanal is sourced from PubChem (CID 174577587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).