1-[(1R)-4,4,4-trifluoro-1-(4-fluoro-2-nitrophenyl)butyl]piperazine;dihydrochloride

C14H19Cl2F4N3O2 — CID 171303709

IUPAC1-[(1R)-4,4,4-trifluoro-1-(4-fluoro-2-nitrophenyl)butyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cc(F)ccc1[C@@H](CCC(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H17F4N3O2.2ClH/c15-10-1-2-11(13(9-10)21(22)23)12(3-4-14(16,17)18)20-7-5-19-6-8-20;;/h1-2,9,12,19H,3-8H2;2*1H/t12-;;/m1../s1
InChIKeyRLFQAKDAMRSZOF-CURYUGHLSA-N
MW408.22 g/mol
LogP3.87
Rot. Bonds5

About 1-[(1R)-4,4,4-trifluoro-1-(4-fluoro-2-nitrophenyl)butyl]piperazine;dihydrochloride

1-[(1R)-4,4,4-trifluoro-1-(4-fluoro-2-nitrophenyl)butyl]piperazine;dihydrochloride (PubChem CID 171303709) has the molecular formula C14H19Cl2F4N3O2 and a molecular weight of 408.22 g/mol. Its IUPAC name is 1-[(1R)-4,4,4-trifluoro-1-(4-fluoro-2-nitrophenyl)butyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-4,4,4-trifluoro-1-(4-fluoro-2-nitrophenyl)butyl]piperazine;dihydrochloride
PubChem CID171303709
Molecular FormulaC14H19Cl2F4N3O2
Molecular Weight408.22 g/mol
Exact Mass407.08
IUPAC Name1-[(1R)-4,4,4-trifluoro-1-(4-fluoro-2-nitrophenyl)butyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cc(F)ccc1[C@@H](CCC(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H17F4N3O2.2ClH/c15-10-1-2-11(13(9-10)21(22)23)12(3-4-14(16,17)18)20-7-5-19-6-8-20;;/h1-2,9,12,19H,3-8H2;2*1H/t12-;;/m1../s1
InChIKeyRLFQAKDAMRSZOF-CURYUGHLSA-N
XLogP3.87
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.22
LogP ≤ 53.87
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-[(1S)-2-fluoro-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171290809
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-[(1S)-4,4,4-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)butyl]piperazine;dihydrochloride
CID 171302861
1-[(1S)-3,3,3-trifluoro-1-(5-fluoro-2-nitrophenyl)propyl]piperazine
CID 171302738
1-[(1S)-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine
CID 171278173
1-[(1S)-1-(5-fluoro-2-nitrophenyl)butyl]piperazine
CID 171278161
1-[(1R)-1-(2-chloro-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171169817
1-[(1S)-1-(5-fluoro-2-nitrophenyl)pentyl]piperazine;dihydrochloride
CID 171309156
1-[(1S)-1-(2-bromo-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302555
1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine;dihydrochloride
CID 171302665

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-4,4,4-trifluoro-1-(4-fluoro-2-nitrophenyl)butyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-4,4,4-trifluoro-1-(4-fluoro-2-nitrophenyl)butyl]piperazine;dihydrochloride (CID 171303709) is 1-[(1R)-4,4,4-trifluoro-1-(4-fluoro-2-nitrophenyl)butyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-4,4,4-trifluoro-1-(4-fluoro-2-nitrophenyl)butyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-4,4,4-trifluoro-1-(4-fluoro-2-nitrophenyl)butyl]piperazine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1cc(F)ccc1[C@@H](CCC(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1R)-4,4,4-trifluoro-1-(4-fluoro-2-nitrophenyl)butyl]piperazine;dihydrochloride?
The InChIKey is RLFQAKDAMRSZOF-CURYUGHLSA-N. The full InChI is InChI=1S/C14H17F4N3O2.2ClH/c15-10-1-2-11(13(9-10)21(22)23)12(3-4-14(16,17)18)20-7-5-19-6-8-20;;/h1-2,9,12,19H,3-8H2;2*1H/t12-;;/m1../s1.
What are the key properties of 1-[(1R)-4,4,4-trifluoro-1-(4-fluoro-2-nitrophenyl)butyl]piperazine;dihydrochloride?
1-[(1R)-4,4,4-trifluoro-1-(4-fluoro-2-nitrophenyl)butyl]piperazine;dihydrochloride has a molecular weight of 408.22 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-4,4,4-trifluoro-1-(4-fluoro-2-nitrophenyl)butyl]piperazine;dihydrochloride is sourced from PubChem (CID 171303709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).