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

C20H22ClFN2O2 — CID 174577584

IUPAC2-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-3-phenylmethoxypropanal
SMILESO=CC(COCc1ccccc1)N1CCN(c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C20H22ClFN2O2/c21-19-12-17(22)6-7-20(19)24-10-8-23(9-11-24)18(13-25)15-26-14-16-4-2-1-3-5-16/h1-7,12-13,18H,8-11,14-15H2
InChIKeyOQMDYBCTXSHBDB-UHFFFAOYSA-N
MW376.86 g/mol
LogP3.39
Rot. Bonds7

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

2-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-3-phenylmethoxypropanal (PubChem CID 174577584) has the molecular formula C20H22ClFN2O2 and a molecular weight of 376.86 g/mol. Its IUPAC name is 2-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-3-phenylmethoxypropanal.

Molecular Properties

Compound Name2-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-3-phenylmethoxypropanal
PubChem CID174577584
Molecular FormulaC20H22ClFN2O2
Molecular Weight376.86 g/mol
Exact Mass376.14
IUPAC Name2-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-3-phenylmethoxypropanal
SMILESO=CC(COCc1ccccc1)N1CCN(c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C20H22ClFN2O2/c21-19-12-17(22)6-7-20(19)24-10-8-23(9-11-24)18(13-25)15-26-14-16-4-2-1-3-5-16/h1-7,12-13,18H,8-11,14-15H2
InChIKeyOQMDYBCTXSHBDB-UHFFFAOYSA-N
XLogP3.39
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 53.39
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-(2-chloro-4-fluorophenyl)piperazin-1-yl]-3-phenylmethoxypropanal?
The IUPAC name of 2-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-3-phenylmethoxypropanal (CID 174577584) is 2-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-3-phenylmethoxypropanal.
What is the SMILES notation for 2-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-3-phenylmethoxypropanal?
The canonical SMILES for 2-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-3-phenylmethoxypropanal is O=CC(COCc1ccccc1)N1CCN(c2ccc(F)cc2Cl)CC1.
What is the InChIKey of 2-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-3-phenylmethoxypropanal?
The InChIKey is OQMDYBCTXSHBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O2/c21-19-12-17(22)6-7-20(19)24-10-8-23(9-11-24)18(13-25)15-26-14-16-4-2-1-3-5-16/h1-7,12-13,18H,8-11,14-15H2.
What are the key properties of 2-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-3-phenylmethoxypropanal?
2-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-3-phenylmethoxypropanal has a molecular weight of 376.86 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-3-phenylmethoxypropanal is sourced from PubChem (CID 174577584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).