1-[(1S)-1-(5-fluoro-2-nitrophenyl)butyl]piperazine

C14H20FN3O2 — CID 171278161

IUPAC1-[(1S)-1-(5-fluoro-2-nitrophenyl)butyl]piperazine
SMILESCCC[C@@H](c1cc(F)ccc1[N+](=O)[O-])N1CCNCC1
InChIInChI=1S/C14H20FN3O2/c1-2-3-13(17-8-6-16-7-9-17)12-10-11(15)4-5-14(12)18(19)20/h4-5,10,13,16H,2-3,6-9H2,1H3/t13-/m0/s1
InChIKeyJZJNJWSHVHYLDZ-ZDUSSCGKSA-N
MW281.33 g/mol
LogP2.48
Rot. Bonds5

About 1-[(1S)-1-(5-fluoro-2-nitrophenyl)butyl]piperazine

1-[(1S)-1-(5-fluoro-2-nitrophenyl)butyl]piperazine (PubChem CID 171278161) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is 1-[(1S)-1-(5-fluoro-2-nitrophenyl)butyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(5-fluoro-2-nitrophenyl)butyl]piperazine
PubChem CID171278161
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Name1-[(1S)-1-(5-fluoro-2-nitrophenyl)butyl]piperazine
SMILESCCC[C@@H](c1cc(F)ccc1[N+](=O)[O-])N1CCNCC1
InChIInChI=1S/C14H20FN3O2/c1-2-3-13(17-8-6-16-7-9-17)12-10-11(15)4-5-14(12)18(19)20/h4-5,10,13,16H,2-3,6-9H2,1H3/t13-/m0/s1
InChIKeyJZJNJWSHVHYLDZ-ZDUSSCGKSA-N
XLogP2.48
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(1S)-1-(5-fluoro-2-nitrophenyl)hexyl]piperazine
CID 171309157
1-[(1S)-1-(5-fluoro-2-nitrophenyl)pentyl]piperazine;dihydrochloride
CID 171309156
1-[(1S)-1-(5-chloro-2-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171278413
4-nitro-3-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171278453
1-[(1R)-1-(5-fluoro-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171290791
1-[(1S)-3,3,3-trifluoro-1-(5-fluoro-2-nitrophenyl)propyl]piperazine
CID 171302738
1-[(1R)-1-(4-fluoro-2-nitrophenyl)hexyl]piperazine
CID 171307863
1-[(1R)-1-(2-bromo-5-fluorophenyl)butyl]piperazine
CID 171169151
1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine
CID 171290746
1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171290747
1-[(1R)-4,4,4-trifluoro-1-(4-fluoro-2-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171303709
1-[(1S)-2-fluoro-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171290809

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-fluoro-2-nitrophenyl)butyl]piperazine?
The IUPAC name of 1-[(1S)-1-(5-fluoro-2-nitrophenyl)butyl]piperazine (CID 171278161) is 1-[(1S)-1-(5-fluoro-2-nitrophenyl)butyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(5-fluoro-2-nitrophenyl)butyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(5-fluoro-2-nitrophenyl)butyl]piperazine is CCC[C@@H](c1cc(F)ccc1[N+](=O)[O-])N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(5-fluoro-2-nitrophenyl)butyl]piperazine?
The InChIKey is JZJNJWSHVHYLDZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-2-3-13(17-8-6-16-7-9-17)12-10-11(15)4-5-14(12)18(19)20/h4-5,10,13,16H,2-3,6-9H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-fluoro-2-nitrophenyl)butyl]piperazine?
1-[(1S)-1-(5-fluoro-2-nitrophenyl)butyl]piperazine has a molecular weight of 281.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-fluoro-2-nitrophenyl)butyl]piperazine is sourced from PubChem (CID 171278161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).