1-[(1R)-1-(4-fluoro-2-nitrophenyl)but-3-enyl]piperazine

C14H18FN3O2 — CID 171290810

IUPAC1-[(1R)-1-(4-fluoro-2-nitrophenyl)but-3-enyl]piperazine
SMILESC=CC[C@H](c1ccc(F)cc1[N+](=O)[O-])N1CCNCC1
InChIInChI=1S/C14H18FN3O2/c1-2-3-13(17-8-6-16-7-9-17)12-5-4-11(15)10-14(12)18(19)20/h2,4-5,10,13,16H,1,3,6-9H2/t13-/m1/s1
InChIKeyDVGAHVXUDUCKSU-CYBMUJFWSA-N
MW279.31 g/mol
LogP2.26
Rot. Bonds5

About 1-[(1R)-1-(4-fluoro-2-nitrophenyl)but-3-enyl]piperazine

1-[(1R)-1-(4-fluoro-2-nitrophenyl)but-3-enyl]piperazine (PubChem CID 171290810) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is 1-[(1R)-1-(4-fluoro-2-nitrophenyl)but-3-enyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(4-fluoro-2-nitrophenyl)but-3-enyl]piperazine
PubChem CID171290810
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC Name1-[(1R)-1-(4-fluoro-2-nitrophenyl)but-3-enyl]piperazine
SMILESC=CC[C@H](c1ccc(F)cc1[N+](=O)[O-])N1CCNCC1
InChIInChI=1S/C14H18FN3O2/c1-2-3-13(17-8-6-16-7-9-17)12-5-4-11(15)10-14(12)18(19)20/h2,4-5,10,13,16H,1,3,6-9H2/t13-/m1/s1
InChIKeyDVGAHVXUDUCKSU-CYBMUJFWSA-N
XLogP2.26
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.26
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-[(1S)-2-fluoro-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171290809
4-fluoro-2-nitro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171301767
1-[(1S)-3,3,3-trifluoro-1-(4-fluoro-2-nitrophenyl)propyl]piperazine
CID 171302742
1-[(1R)-4,4,4-trifluoro-1-(4-fluoro-2-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171303709
1-[(1S)-1-(2,4-difluorophenyl)but-3-enyl]piperazine
CID 171163003
1-[(1R)-1-(4-fluoro-2-nitrophenyl)hexyl]piperazine
CID 171307863
1-[(1R)-1-(2-chloro-4-fluorophenyl)but-3-enyl]piperazine
CID 171169563
1-[(1R)-1-(5-chloro-2-nitrophenyl)but-3-enyl]piperazine
CID 171291021
1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine
CID 171295054
1-[(1S)-1-(2-chloro-4-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171277022
1-[(1R)-1-(4-fluoro-3-nitrophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171291430
1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171282435

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-fluoro-2-nitrophenyl)but-3-enyl]piperazine?
The IUPAC name of 1-[(1R)-1-(4-fluoro-2-nitrophenyl)but-3-enyl]piperazine (CID 171290810) is 1-[(1R)-1-(4-fluoro-2-nitrophenyl)but-3-enyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(4-fluoro-2-nitrophenyl)but-3-enyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(4-fluoro-2-nitrophenyl)but-3-enyl]piperazine is C=CC[C@H](c1ccc(F)cc1[N+](=O)[O-])N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(4-fluoro-2-nitrophenyl)but-3-enyl]piperazine?
The InChIKey is DVGAHVXUDUCKSU-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H18FN3O2/c1-2-3-13(17-8-6-16-7-9-17)12-5-4-11(15)10-14(12)18(19)20/h2,4-5,10,13,16H,1,3,6-9H2/t13-/m1/s1.
What are the key properties of 1-[(1R)-1-(4-fluoro-2-nitrophenyl)but-3-enyl]piperazine?
1-[(1R)-1-(4-fluoro-2-nitrophenyl)but-3-enyl]piperazine has a molecular weight of 279.31 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-fluoro-2-nitrophenyl)but-3-enyl]piperazine is sourced from PubChem (CID 171290810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).