1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethanone;1-piperazin-1-ylethanone

C18H26FN5O4 — CID 159833793

IUPAC1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethanone;1-piperazin-1-ylethanone
SMILESCC(=O)N1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1.CC(=O)N1CCNCC1
InChIInChI=1S/C12H14FN3O3.C6H12N2O/c1-9(17)14-4-6-15(7-5-14)11-3-2-10(13)8-12(11)16(18)19;1-6(9)8-4-2-7-3-5-8/h2-3,8H,4-7H2,1H3;7H,2-5H2,1H3
InChIKeyNNUHHHRCKUXWQF-UHFFFAOYSA-N
MW395.44 g/mol
LogP0.84
Rot. Bonds2

About 1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethanone;1-piperazin-1-ylethanone

1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethanone;1-piperazin-1-ylethanone (PubChem CID 159833793) has the molecular formula C18H26FN5O4 and a molecular weight of 395.44 g/mol. Its IUPAC name is 1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethanone;1-piperazin-1-ylethanone.

Molecular Properties

Compound Name1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethanone;1-piperazin-1-ylethanone
PubChem CID159833793
Molecular FormulaC18H26FN5O4
Molecular Weight395.44 g/mol
Exact Mass395.20
IUPAC Name1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethanone;1-piperazin-1-ylethanone
SMILESCC(=O)N1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1.CC(=O)N1CCNCC1
InChIInChI=1S/C12H14FN3O3.C6H12N2O/c1-9(17)14-4-6-15(7-5-14)11-3-2-10(13)8-12(11)16(18)19;1-6(9)8-4-2-7-3-5-8/h2-3,8H,4-7H2,1H3;7H,2-5H2,1H3
InChIKeyNNUHHHRCKUXWQF-UHFFFAOYSA-N
XLogP0.84
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoro-2-nitrophenyl)piperazine
CID 2737435
tert-butyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,4-difluoro-2-nitrobenzene
CID 162059221
4-(4-acetylpiperazin-1-yl)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 51192088
1-(azetidin-3-yl)-4-(4-fluoro-2-nitrophenyl)piperazine
CID 66203741
(4-bromophenyl)-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]methanone
CID 2914398
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
1-[4-[4-(aminomethyl)-2-nitrophenyl]piperazin-1-yl]ethanone
CID 98021669
4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9279383
(4-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2960844
4-(4-fluoro-2-nitrophenyl)thiomorpholine
CID 52679103
2-(4-acetylpiperazin-1-yl)-5-fluorobenzaldehyde
CID 43312919
2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile
CID 63669542

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethanone;1-piperazin-1-ylethanone?
The IUPAC name of 1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethanone;1-piperazin-1-ylethanone (CID 159833793) is 1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethanone;1-piperazin-1-ylethanone.
What is the SMILES notation for 1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethanone;1-piperazin-1-ylethanone?
The canonical SMILES for 1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethanone;1-piperazin-1-ylethanone is CC(=O)N1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1.CC(=O)N1CCNCC1.
What is the InChIKey of 1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethanone;1-piperazin-1-ylethanone?
The InChIKey is NNUHHHRCKUXWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O3.C6H12N2O/c1-9(17)14-4-6-15(7-5-14)11-3-2-10(13)8-12(11)16(18)19;1-6(9)8-4-2-7-3-5-8/h2-3,8H,4-7H2,1H3;7H,2-5H2,1H3.
What are the key properties of 1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethanone;1-piperazin-1-ylethanone?
1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethanone;1-piperazin-1-ylethanone has a molecular weight of 395.44 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethanone;1-piperazin-1-ylethanone is sourced from PubChem (CID 159833793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).