1-[(1S)-3,3,3-trifluoro-1-(5-fluoro-2-nitrophenyl)propyl]piperazine

C13H15F4N3O2 — CID 171302738

IUPAC1-[(1S)-3,3,3-trifluoro-1-(5-fluoro-2-nitrophenyl)propyl]piperazine
SMILESO=[N+]([O-])c1ccc(F)cc1[C@H](CC(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H15F4N3O2/c14-9-1-2-11(20(21)22)10(7-9)12(8-13(15,16)17)19-5-3-18-4-6-19/h1-2,7,12,18H,3-6,8H2/t12-/m0/s1
InChIKeyRFVIWDHVGUHLDX-LBPRGKRZSA-N
MW321.27 g/mol
LogP2.63
Rot. Bonds4

About 1-[(1S)-3,3,3-trifluoro-1-(5-fluoro-2-nitrophenyl)propyl]piperazine

1-[(1S)-3,3,3-trifluoro-1-(5-fluoro-2-nitrophenyl)propyl]piperazine (PubChem CID 171302738) has the molecular formula C13H15F4N3O2 and a molecular weight of 321.27 g/mol. Its IUPAC name is 1-[(1S)-3,3,3-trifluoro-1-(5-fluoro-2-nitrophenyl)propyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-3,3,3-trifluoro-1-(5-fluoro-2-nitrophenyl)propyl]piperazine
PubChem CID171302738
Molecular FormulaC13H15F4N3O2
Molecular Weight321.27 g/mol
Exact Mass321.11
IUPAC Name1-[(1S)-3,3,3-trifluoro-1-(5-fluoro-2-nitrophenyl)propyl]piperazine
SMILESO=[N+]([O-])c1ccc(F)cc1[C@H](CC(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H15F4N3O2/c14-9-1-2-11(20(21)22)10(7-9)12(8-13(15,16)17)19-5-3-18-4-6-19/h1-2,7,12,18H,3-6,8H2/t12-/m0/s1
InChIKeyRFVIWDHVGUHLDX-LBPRGKRZSA-N
XLogP2.63
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 52.63
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)-3,3,3-trifluoro-1-(4-fluoro-2-nitrophenyl)propyl]piperazine
CID 171302742
1-[(1R)-1-(5-chloro-2-nitrophenyl)-3,3,3-trifluoropropyl]piperazine
CID 171303726
1-[(1S)-1-(5-fluoro-2-nitrophenyl)butyl]piperazine
CID 171278161
1-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171290765
1-[(1R)-1-(5-fluoro-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171290791
1-[(1S)-1-(5-fluoro-2-nitrophenyl)hexyl]piperazine
CID 171309157
1-[(1S)-1-(5-fluoro-2-nitrophenyl)pentyl]piperazine;dihydrochloride
CID 171309156
1-[(1R)-4,4,4-trifluoro-1-(4-fluoro-2-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171303709
1-[(1S)-1-(2-chloro-5-nitrophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302783
1-[(1S)-1-(2-bromo-5-fluorophenyl)-3,3,3-trifluoropropyl]piperazine
CID 171163773
(3S)-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190084
4-fluoro-2-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171303318

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3,3,3-trifluoro-1-(5-fluoro-2-nitrophenyl)propyl]piperazine?
The IUPAC name of 1-[(1S)-3,3,3-trifluoro-1-(5-fluoro-2-nitrophenyl)propyl]piperazine (CID 171302738) is 1-[(1S)-3,3,3-trifluoro-1-(5-fluoro-2-nitrophenyl)propyl]piperazine.
What is the SMILES notation for 1-[(1S)-3,3,3-trifluoro-1-(5-fluoro-2-nitrophenyl)propyl]piperazine?
The canonical SMILES for 1-[(1S)-3,3,3-trifluoro-1-(5-fluoro-2-nitrophenyl)propyl]piperazine is O=[N+]([O-])c1ccc(F)cc1[C@H](CC(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-3,3,3-trifluoro-1-(5-fluoro-2-nitrophenyl)propyl]piperazine?
The InChIKey is RFVIWDHVGUHLDX-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15F4N3O2/c14-9-1-2-11(20(21)22)10(7-9)12(8-13(15,16)17)19-5-3-18-4-6-19/h1-2,7,12,18H,3-6,8H2/t12-/m0/s1.
What are the key properties of 1-[(1S)-3,3,3-trifluoro-1-(5-fluoro-2-nitrophenyl)propyl]piperazine?
1-[(1S)-3,3,3-trifluoro-1-(5-fluoro-2-nitrophenyl)propyl]piperazine has a molecular weight of 321.27 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3,3,3-trifluoro-1-(5-fluoro-2-nitrophenyl)propyl]piperazine is sourced from PubChem (CID 171302738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).