1-[(1S)-4,4,4-trifluoro-1-(5-nitrofuran-2-yl)butyl]piperazine;dihydrochloride

C12H18Cl2F3N3O3 — CID 171302323

IUPAC1-[(1S)-4,4,4-trifluoro-1-(5-nitrofuran-2-yl)butyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc([C@H](CCC(F)(F)F)N2CCNCC2)o1
InChIInChI=1S/C12H16F3N3O3.2ClH/c13-12(14,15)4-3-9(17-7-5-16-6-8-17)10-1-2-11(21-10)18(19)20;;/h1-2,9,16H,3-8H2;2*1H/t9-;;/m0../s1
InChIKeyFHPXMVPRUWXQSY-WWPIYYJJSA-N
MW380.19 g/mol
LogP3.32
Rot. Bonds5

About 1-[(1S)-4,4,4-trifluoro-1-(5-nitrofuran-2-yl)butyl]piperazine;dihydrochloride

1-[(1S)-4,4,4-trifluoro-1-(5-nitrofuran-2-yl)butyl]piperazine;dihydrochloride (PubChem CID 171302323) has the molecular formula C12H18Cl2F3N3O3 and a molecular weight of 380.19 g/mol. Its IUPAC name is 1-[(1S)-4,4,4-trifluoro-1-(5-nitrofuran-2-yl)butyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-4,4,4-trifluoro-1-(5-nitrofuran-2-yl)butyl]piperazine;dihydrochloride
PubChem CID171302323
Molecular FormulaC12H18Cl2F3N3O3
Molecular Weight380.19 g/mol
Exact Mass379.07
IUPAC Name1-[(1S)-4,4,4-trifluoro-1-(5-nitrofuran-2-yl)butyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc([C@H](CCC(F)(F)F)N2CCNCC2)o1
InChIInChI=1S/C12H16F3N3O3.2ClH/c13-12(14,15)4-3-9(17-7-5-16-6-8-17)10-1-2-11(21-10)18(19)20;;/h1-2,9,16H,3-8H2;2*1H/t9-;;/m0../s1
InChIKeyFHPXMVPRUWXQSY-WWPIYYJJSA-N
XLogP3.32
TPSA71.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(1S)-4,4,4-trifluoro-1-(5-nitrofuran-2-yl)butyl]piperazine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S)-1-(5-nitrofuran-2-yl)pentyl]piperazine
CID 171308585
(3S)-3-(5-nitrofuran-2-yl)-3-piperazin-1-ylpropanenitrile
CID 171305766
1-[(1S)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171302315
1-[(1S)-4,4,4-trifluoro-1-(5-methylfuran-2-yl)butyl]piperazine
CID 171303028
1-[(1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine
CID 171303278
1-[(1R)-4,4,4-trifluoro-1-(4-fluoro-2-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171303709
1-[(1S)-4,4,4-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)butyl]piperazine;dihydrochloride
CID 171302861
1-[(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butyl]piperazine;dihydrochloride
CID 171304179
2-nitro-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171303374
1-[(1S)-4,4,4-trifluoro-1-(4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171302367
1-[(1S)-4,4,4-trifluoro-1-(4-iodophenyl)butyl]piperazine;hydrochloride
CID 171163757
1-[(1S)-4,4,4-trifluoro-1-(4-methylphenyl)butyl]piperazine;dihydrochloride
CID 171303015

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-4,4,4-trifluoro-1-(5-nitrofuran-2-yl)butyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-4,4,4-trifluoro-1-(5-nitrofuran-2-yl)butyl]piperazine;dihydrochloride (CID 171302323) is 1-[(1S)-4,4,4-trifluoro-1-(5-nitrofuran-2-yl)butyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-4,4,4-trifluoro-1-(5-nitrofuran-2-yl)butyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-4,4,4-trifluoro-1-(5-nitrofuran-2-yl)butyl]piperazine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1ccc([C@H](CCC(F)(F)F)N2CCNCC2)o1.
What is the InChIKey of 1-[(1S)-4,4,4-trifluoro-1-(5-nitrofuran-2-yl)butyl]piperazine;dihydrochloride?
The InChIKey is FHPXMVPRUWXQSY-WWPIYYJJSA-N. The full InChI is InChI=1S/C12H16F3N3O3.2ClH/c13-12(14,15)4-3-9(17-7-5-16-6-8-17)10-1-2-11(21-10)18(19)20;;/h1-2,9,16H,3-8H2;2*1H/t9-;;/m0../s1.
What are the key properties of 1-[(1S)-4,4,4-trifluoro-1-(5-nitrofuran-2-yl)butyl]piperazine;dihydrochloride?
1-[(1S)-4,4,4-trifluoro-1-(5-nitrofuran-2-yl)butyl]piperazine;dihydrochloride has a molecular weight of 380.19 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-4,4,4-trifluoro-1-(5-nitrofuran-2-yl)butyl]piperazine;dihydrochloride is sourced from PubChem (CID 171302323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).