1-[(1S)-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine

C12H16FN3O2 — CID 171278173

IUPAC1-[(1S)-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine
SMILESC[C@@H](c1ccc(F)cc1[N+](=O)[O-])N1CCNCC1
InChIInChI=1S/C12H16FN3O2/c1-9(15-6-4-14-5-7-15)11-3-2-10(13)8-12(11)16(17)18/h2-3,8-9,14H,4-7H2,1H3/t9-/m0/s1
InChIKeyUMNJYDMGEZMOLS-VIFPVBQESA-N
MW253.28 g/mol
LogP1.70
Rot. Bonds3

About 1-[(1S)-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine

1-[(1S)-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine (PubChem CID 171278173) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 1-[(1S)-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine
PubChem CID171278173
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name1-[(1S)-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine
SMILESC[C@@H](c1ccc(F)cc1[N+](=O)[O-])N1CCNCC1
InChIInChI=1S/C12H16FN3O2/c1-9(15-6-4-14-5-7-15)11-3-2-10(13)8-12(11)16(17)18/h2-3,8-9,14H,4-7H2,1H3/t9-/m0/s1
InChIKeyUMNJYDMGEZMOLS-VIFPVBQESA-N
XLogP1.70
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.70
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)-2-fluoro-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171290809
1-[(1R)-1-(2-nitrophenyl)ethyl]piperazine
CID 93464471
1-[(1S)-3,3,3-trifluoro-1-(4-fluoro-2-nitrophenyl)propyl]piperazine
CID 171302742
1-[(1R)-1-(4-fluoro-2-nitrophenyl)hexyl]piperazine
CID 171307863
1-[(1R)-1-(4-fluoro-2-nitrophenyl)but-3-enyl]piperazine
CID 171290810
1-[(1R)-4,4,4-trifluoro-1-(4-fluoro-2-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171303709
1-[(S)-cyclohexyl-(4-fluoro-2-nitrophenyl)methyl]piperazine
CID 171278193
1-[(1S)-1-(2,4-difluorophenyl)ethyl]piperazine;hydrochloride
CID 171162993
1-[(1R)-1-(5-fluoro-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171290791
1-[(1S)-1-(5-fluoro-2-nitrophenyl)butyl]piperazine
CID 171278161
1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 117109406
1-[(1S)-1-(5-fluoro-2-nitrophenyl)prop-2-enyl]piperazine
CID 171278137

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine?
The IUPAC name of 1-[(1S)-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine (CID 171278173) is 1-[(1S)-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine is C[C@@H](c1ccc(F)cc1[N+](=O)[O-])N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine?
The InChIKey is UMNJYDMGEZMOLS-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-9(15-6-4-14-5-7-15)11-3-2-10(13)8-12(11)16(17)18/h2-3,8-9,14H,4-7H2,1H3/t9-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine?
1-[(1S)-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine has a molecular weight of 253.28 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine is sourced from PubChem (CID 171278173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).