1-(4-fluoro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-one

C13H16FN3O3 — CID 82136464

IUPAC1-(4-fluoro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-one
SMILESO=C(CCN1CCNCC1)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16FN3O3/c14-11-2-1-10(9-12(11)17(19)20)13(18)3-6-16-7-4-15-5-8-16/h1-2,9,15H,3-8H2
InChIKeyYAAXLRDKPFHMQA-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.21
Rot. Bonds5

About 1-(4-fluoro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-one

1-(4-fluoro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-one (PubChem CID 82136464) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is 1-(4-fluoro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(4-fluoro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-one
PubChem CID82136464
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name1-(4-fluoro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-one
SMILESO=C(CCN1CCNCC1)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16FN3O3/c14-11-2-1-10(9-12(11)17(19)20)13(18)3-6-16-7-4-15-5-8-16/h1-2,9,15H,3-8H2
InChIKeyYAAXLRDKPFHMQA-UHFFFAOYSA-N
XLogP1.21
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(1,4-diazepan-1-yl)-1-(4-fluoro-3-nitrophenyl)propan-1-one
CID 82136481
1-(3-chloro-4-fluorophenyl)-3-piperazin-1-ylpropan-1-one
CID 96667810
1-(4-methylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064813
1-[2-(2,5-difluoro-4-nitrophenoxy)ethyl]piperazine
CID 63597783
1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 11750651
5-(3-piperazin-1-ylpropanoyl)-1,3-dihydrobenzimidazol-2-one
CID 96680051
1-(4-bromo-3-methylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82264457
1-(3,4-difluorophenyl)-3-piperidin-1-ylpropan-1-one
CID 58514245
(3-fluoro-4-nitrophenyl)-piperazin-1-ylmethanone
CID 86004677
1-(4-methoxy-3-nitrophenyl)-3-morpholin-4-ylpropan-1-one;hydrochloride
CID 2807054
3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one
CID 10161778
azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
CID 43215748

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-one?
The IUPAC name of 1-(4-fluoro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-one (CID 82136464) is 1-(4-fluoro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 1-(4-fluoro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-one?
The canonical SMILES for 1-(4-fluoro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-one is O=C(CCN1CCNCC1)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-fluoro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-one?
The InChIKey is YAAXLRDKPFHMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c14-11-2-1-10(9-12(11)17(19)20)13(18)3-6-16-7-4-15-5-8-16/h1-2,9,15H,3-8H2.
What are the key properties of 1-(4-fluoro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-one?
1-(4-fluoro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-one has a molecular weight of 281.29 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 82136464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).