1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]pentan-1-one

C15H20FN3O3 — CID 2948360

IUPAC1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C15H20FN3O3/c1-2-3-4-15(20)18-9-7-17(8-10-18)14-6-5-12(19(21)22)11-13(14)16/h5-6,11H,2-4,7-10H2,1H3
InChIKeyFQWMRBVALHBGGU-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.57
Rot. Bonds5

About 1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]pentan-1-one

1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]pentan-1-one (PubChem CID 2948360) has the molecular formula C15H20FN3O3 and a molecular weight of 309.34 g/mol. Its IUPAC name is 1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]pentan-1-one
PubChem CID2948360
Molecular FormulaC15H20FN3O3
Molecular Weight309.34 g/mol
Exact Mass309.15
IUPAC Name1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C15H20FN3O3/c1-2-3-4-15(20)18-9-7-17(8-10-18)14-6-5-12(19(21)22)11-13(14)16/h5-6,11H,2-4,7-10H2,1H3
InChIKeyFQWMRBVALHBGGU-UHFFFAOYSA-N
XLogP2.57
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 143599169
1-[4-(4-nitrophenyl)piperazin-1-yl]undecan-1-one
CID 4640074
1-[4-(2,4-difluorophenyl)piperazin-1-yl]butan-1-one
CID 113079847
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2868624
1-[4-(2-fluorophenyl)piperazin-1-yl]heptan-1-one
CID 3309376
4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile
CID 6486813
(2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66712296
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
1-[3-fluoro-4-[4-[2-(4-methylpiperazin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]propan-1-one
CID 2885266
1-[5-fluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-methylphenyl]ethanone
CID 2871886
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
1-(2-fluoro-4-nitrophenyl)-2,5-dihydropyrrole
CID 57310080

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]pentan-1-one?
The IUPAC name of 1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]pentan-1-one (CID 2948360) is 1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]pentan-1-one is CCCCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of 1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]pentan-1-one?
The InChIKey is FQWMRBVALHBGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O3/c1-2-3-4-15(20)18-9-7-17(8-10-18)14-6-5-12(19(21)22)11-13(14)16/h5-6,11H,2-4,7-10H2,1H3.
What are the key properties of 1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]pentan-1-one?
1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]pentan-1-one has a molecular weight of 309.34 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 2948360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).