2-(2-ethyl-3-oxopiperazin-1-yl)-5-fluorobenzaldehyde

C13H15FN2O2 — CID 55217306

IUPAC2-(2-ethyl-3-oxopiperazin-1-yl)-5-fluorobenzaldehyde
SMILESCCC1C(=O)NCCN1c1ccc(F)cc1C=O
InChIInChI=1S/C13H15FN2O2/c1-2-11-13(18)15-5-6-16(11)12-4-3-10(14)7-9(12)8-17/h3-4,7-8,11H,2,5-6H2,1H3,(H,15,18)
InChIKeyQIEZWZGUTMMUFR-UHFFFAOYSA-N
MW250.27 g/mol
LogP1.35
Rot. Bonds3

About 2-(2-ethyl-3-oxopiperazin-1-yl)-5-fluorobenzaldehyde

2-(2-ethyl-3-oxopiperazin-1-yl)-5-fluorobenzaldehyde (PubChem CID 55217306) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 2-(2-ethyl-3-oxopiperazin-1-yl)-5-fluorobenzaldehyde.

Molecular Properties

Compound Name2-(2-ethyl-3-oxopiperazin-1-yl)-5-fluorobenzaldehyde
PubChem CID55217306
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name2-(2-ethyl-3-oxopiperazin-1-yl)-5-fluorobenzaldehyde
SMILESCCC1C(=O)NCCN1c1ccc(F)cc1C=O
InChIInChI=1S/C13H15FN2O2/c1-2-11-13(18)15-5-6-16(11)12-4-3-10(14)7-9(12)8-17/h3-4,7-8,11H,2,5-6H2,1H3,(H,15,18)
InChIKeyQIEZWZGUTMMUFR-UHFFFAOYSA-N
XLogP1.35
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-acetyl-2-fluorophenyl)-3-ethylpiperazin-2-one
CID 55216726
4-[4-amino-2-(difluoromethyl)phenyl]-3-ethylpiperazin-2-one
CID 55229272
2-(2-ethyl-3-oxopiperazin-1-yl)quinoline-3-carbaldehyde
CID 63601144
4-(4-amino-2-chlorophenyl)-3-ethylpiperazin-2-one
CID 55227245
4-[2-(aminomethyl)-4-methylphenyl]-3-ethylpiperazin-2-one
CID 107926218
4-(2-amino-4-fluoro-5-methylphenyl)-3-ethylpiperazin-2-one
CID 103590402
(E)-3-[4-chloro-2-(2-ethyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 114858489
3-ethyl-4-(2-propanoylphenyl)piperazin-2-one
CID 112677437
4-[4-chloro-2-(methylaminomethyl)phenyl]-3-ethylpiperazin-2-one
CID 114851218
4-(2-amino-3-pyridinyl)-3-ethylpiperazin-2-one
CID 104540385
4-[2-(1-aminoethyl)phenyl]-3-ethylpiperazin-2-one
CID 63601313
2-(2-ethyl-3-oxopiperazin-1-yl)-6-fluorobenzenecarbothioamide
CID 79519495

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-3-oxopiperazin-1-yl)-5-fluorobenzaldehyde?
The IUPAC name of 2-(2-ethyl-3-oxopiperazin-1-yl)-5-fluorobenzaldehyde (CID 55217306) is 2-(2-ethyl-3-oxopiperazin-1-yl)-5-fluorobenzaldehyde.
What is the SMILES notation for 2-(2-ethyl-3-oxopiperazin-1-yl)-5-fluorobenzaldehyde?
The canonical SMILES for 2-(2-ethyl-3-oxopiperazin-1-yl)-5-fluorobenzaldehyde is CCC1C(=O)NCCN1c1ccc(F)cc1C=O.
What is the InChIKey of 2-(2-ethyl-3-oxopiperazin-1-yl)-5-fluorobenzaldehyde?
The InChIKey is QIEZWZGUTMMUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-2-11-13(18)15-5-6-16(11)12-4-3-10(14)7-9(12)8-17/h3-4,7-8,11H,2,5-6H2,1H3,(H,15,18).
What are the key properties of 2-(2-ethyl-3-oxopiperazin-1-yl)-5-fluorobenzaldehyde?
2-(2-ethyl-3-oxopiperazin-1-yl)-5-fluorobenzaldehyde has a molecular weight of 250.27 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-3-oxopiperazin-1-yl)-5-fluorobenzaldehyde is sourced from PubChem (CID 55217306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).