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

C13H16FN3O2 — CID 171278137

IUPAC1-[(1S)-1-(5-fluoro-2-nitrophenyl)prop-2-enyl]piperazine
SMILESC=C[C@@H](c1cc(F)ccc1[N+](=O)[O-])N1CCNCC1
InChIInChI=1S/C13H16FN3O2/c1-2-12(16-7-5-15-6-8-16)11-9-10(14)3-4-13(11)17(18)19/h2-4,9,12,15H,1,5-8H2/t12-/m0/s1
InChIKeyHILZXGIKQIJQAO-LBPRGKRZSA-N
MW265.29 g/mol
LogP1.87
Rot. Bonds4

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

1-[(1S)-1-(5-fluoro-2-nitrophenyl)prop-2-enyl]piperazine (PubChem CID 171278137) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is 1-[(1S)-1-(5-fluoro-2-nitrophenyl)prop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(5-fluoro-2-nitrophenyl)prop-2-enyl]piperazine
PubChem CID171278137
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name1-[(1S)-1-(5-fluoro-2-nitrophenyl)prop-2-enyl]piperazine
SMILESC=C[C@@H](c1cc(F)ccc1[N+](=O)[O-])N1CCNCC1
InChIInChI=1S/C13H16FN3O2/c1-2-12(16-7-5-15-6-8-16)11-9-10(14)3-4-13(11)17(18)19/h2-4,9,12,15H,1,5-8H2/t12-/m0/s1
InChIKeyHILZXGIKQIJQAO-LBPRGKRZSA-N
XLogP1.87
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

1-[(1R)-1-(2-chloro-5-fluorophenyl)prop-2-enyl]piperazine
CID 171169915
4-fluoro-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171168152
1-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171290765
1-[(1S)-1-(2,4-difluorophenyl)prop-2-enyl]piperazine
CID 171162999
1-[(1S)-1-(2,4-difluorophenyl)prop-2-enyl]piperazine;hydrochloride
CID 171163000
1-[(1S)-3,3,3-trifluoro-1-(5-fluoro-2-nitrophenyl)propyl]piperazine
CID 171302738
1-[(1S)-1-(5-fluoro-2-nitrophenyl)butyl]piperazine
CID 171278161
1-[(1R)-1-(2-bromo-4-fluorophenyl)prop-2-enyl]piperazine
CID 171168872
1-[(1R)-1-(5-fluoro-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171290791
1-[(1R)-1-(4-fluoro-2-nitrophenyl)but-3-enyl]piperazine
CID 171290810
1-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;hydrochloride
CID 171166146
1-[(1S)-1-(4-fluoro-2-methylphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171275255

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-fluoro-2-nitrophenyl)prop-2-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-(5-fluoro-2-nitrophenyl)prop-2-enyl]piperazine (CID 171278137) is 1-[(1S)-1-(5-fluoro-2-nitrophenyl)prop-2-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(5-fluoro-2-nitrophenyl)prop-2-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(5-fluoro-2-nitrophenyl)prop-2-enyl]piperazine is C=C[C@@H](c1cc(F)ccc1[N+](=O)[O-])N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(5-fluoro-2-nitrophenyl)prop-2-enyl]piperazine?
The InChIKey is HILZXGIKQIJQAO-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16FN3O2/c1-2-12(16-7-5-15-6-8-16)11-9-10(14)3-4-13(11)17(18)19/h2-4,9,12,15H,1,5-8H2/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-fluoro-2-nitrophenyl)prop-2-enyl]piperazine?
1-[(1S)-1-(5-fluoro-2-nitrophenyl)prop-2-enyl]piperazine has a molecular weight of 265.29 g/mol, XLogP of 1.87, 4 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)prop-2-enyl]piperazine is sourced from PubChem (CID 171278137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).