1-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride

C12H15Cl2F4N3O2 — CID 171290765

IUPAC1-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc(F)cc1[C@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H13F4N3O2.2ClH/c13-8-1-2-10(19(20)21)9(7-8)11(12(14,15)16)18-5-3-17-4-6-18;;/h1-2,7,11,17H,3-6H2;2*1H/t11-;;/m0../s1
InChIKeyJAFBSJATIAXDFA-IDMXKUIJSA-N
MW380.17 g/mol
LogP3.09
Rot. Bonds3

About 1-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride

1-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride (PubChem CID 171290765) has the molecular formula C12H15Cl2F4N3O2 and a molecular weight of 380.17 g/mol. Its IUPAC name is 1-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride
PubChem CID171290765
Molecular FormulaC12H15Cl2F4N3O2
Molecular Weight380.17 g/mol
Exact Mass379.05
IUPAC Name1-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc(F)cc1[C@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H13F4N3O2.2ClH/c13-8-1-2-10(19(20)21)9(7-8)11(12(14,15)16)18-5-3-17-4-6-18;;/h1-2,7,11,17H,3-6H2;2*1H/t11-;;/m0../s1
InChIKeyJAFBSJATIAXDFA-IDMXKUIJSA-N
XLogP3.09
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.17
LogP ≤ 53.09
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

(3S)-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190084
1-[(1S)-3,3,3-trifluoro-1-(5-fluoro-2-nitrophenyl)propyl]piperazine
CID 171302738
1-[(1R)-2,2,2-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)ethyl]piperazine;dihydrochloride
CID 171279559
4-fluoro-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171175019
1-[(1S)-1-(5-fluoro-2-nitrophenyl)prop-2-enyl]piperazine
CID 171278137
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-[(1S)-3,3,3-trifluoro-1-(4-fluoro-2-nitrophenyl)propyl]piperazine
CID 171302742
1-[(1S)-1-(5-fluoro-2-nitrophenyl)pentyl]piperazine;dihydrochloride
CID 171309156
1-[(1R)-2,2,2-trifluoro-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171180339
1-[(1R)-4,4,4-trifluoro-1-(4-fluoro-2-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171303709
(3S)-3-(5-chloro-2-nitrophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190088

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride (CID 171290765) is 1-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1ccc(F)cc1[C@H](N1CCNCC1)C(F)(F)F.
What is the InChIKey of 1-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride?
The InChIKey is JAFBSJATIAXDFA-IDMXKUIJSA-N. The full InChI is InChI=1S/C12H13F4N3O2.2ClH/c13-8-1-2-10(19(20)21)9(7-8)11(12(14,15)16)18-5-3-17-4-6-18;;/h1-2,7,11,17H,3-6H2;2*1H/t11-;;/m0../s1.
What are the key properties of 1-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride?
1-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride has a molecular weight of 380.17 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171290765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).