2-[4-(4-amino-2-fluorophenyl)-2-oxopiperazin-1-yl]acetaldehyde

C12H14FN3O2 — CID 143030729

IUPAC2-[4-(4-amino-2-fluorophenyl)-2-oxopiperazin-1-yl]acetaldehyde
SMILESNc1ccc(N2CCN(CC=O)C(=O)C2)c(F)c1
InChIInChI=1S/C12H14FN3O2/c13-10-7-9(14)1-2-11(10)16-4-3-15(5-6-17)12(18)8-16/h1-2,6-7H,3-5,8,14H2
InChIKeyBBWVDJCLSKMUKA-UHFFFAOYSA-N
MW251.26 g/mol
LogP0.26
Rot. Bonds3

About 2-[4-(4-amino-2-fluorophenyl)-2-oxopiperazin-1-yl]acetaldehyde

2-[4-(4-amino-2-fluorophenyl)-2-oxopiperazin-1-yl]acetaldehyde (PubChem CID 143030729) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is 2-[4-(4-amino-2-fluorophenyl)-2-oxopiperazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-(4-amino-2-fluorophenyl)-2-oxopiperazin-1-yl]acetaldehyde
PubChem CID143030729
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Name2-[4-(4-amino-2-fluorophenyl)-2-oxopiperazin-1-yl]acetaldehyde
SMILESNc1ccc(N2CCN(CC=O)C(=O)C2)c(F)c1
InChIInChI=1S/C12H14FN3O2/c13-10-7-9(14)1-2-11(10)16-4-3-15(5-6-17)12(18)8-16/h1-2,6-7H,3-5,8,14H2
InChIKeyBBWVDJCLSKMUKA-UHFFFAOYSA-N
XLogP0.26
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4-amino-2-fluorophenyl)piperazin-2-one
CID 28972585
3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]aniline
CID 58377296
CID 158409695
CID 158409695
3-fluoro-4-(1-methylidene-1,4-thiazinan-4-yl)aniline
CID 59986953
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroaniline
CID 62885742
[1-(4-amino-2-fluorophenyl)piperidin-4-yl]methanol
CID 43133145
tert-butyl 3-(4-amino-2-fluorophenyl)-5-oxoimidazolidine-1-carboxylate
CID 143030755
(5R)-3-[3-fluoro-4-[4-(2-fluoroethyl)-3-oxopiperazin-1-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 54327468
1-(4-amino-2-fluorophenyl)-3-methylimidazolidin-2-one
CID 82276529
4-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-methylpiperazin-2-one
CID 64693226
1-[(4-amino-2-fluorophenyl)methyl]-4-ethylpiperazine-2,5-dione
CID 79936115
benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
CID 24938727

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-2-fluorophenyl)-2-oxopiperazin-1-yl]acetaldehyde?
The IUPAC name of 2-[4-(4-amino-2-fluorophenyl)-2-oxopiperazin-1-yl]acetaldehyde (CID 143030729) is 2-[4-(4-amino-2-fluorophenyl)-2-oxopiperazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-(4-amino-2-fluorophenyl)-2-oxopiperazin-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-(4-amino-2-fluorophenyl)-2-oxopiperazin-1-yl]acetaldehyde is Nc1ccc(N2CCN(CC=O)C(=O)C2)c(F)c1.
What is the InChIKey of 2-[4-(4-amino-2-fluorophenyl)-2-oxopiperazin-1-yl]acetaldehyde?
The InChIKey is BBWVDJCLSKMUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2/c13-10-7-9(14)1-2-11(10)16-4-3-15(5-6-17)12(18)8-16/h1-2,6-7H,3-5,8,14H2.
What are the key properties of 2-[4-(4-amino-2-fluorophenyl)-2-oxopiperazin-1-yl]acetaldehyde?
2-[4-(4-amino-2-fluorophenyl)-2-oxopiperazin-1-yl]acetaldehyde has a molecular weight of 251.26 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-2-fluorophenyl)-2-oxopiperazin-1-yl]acetaldehyde is sourced from PubChem (CID 143030729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).