1-[(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butyl]piperazine;dihydrochloride

C12H18Cl2F3N3O2S — CID 171304179

IUPAC1-[(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cc([C@@H](CCC(F)(F)F)N2CCNCC2)cs1
InChIInChI=1S/C12H16F3N3O2S.2ClH/c13-12(14,15)2-1-10(17-5-3-16-4-6-17)9-7-11(18(19)20)21-8-9;;/h7-8,10,16H,1-6H2;2*1H/t10-;;/m1../s1
InChIKeyROCXAFHZJIBXOI-YQFADDPSSA-N
MW396.26 g/mol
LogP3.79
Rot. Bonds5

About 1-[(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butyl]piperazine;dihydrochloride

1-[(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butyl]piperazine;dihydrochloride (PubChem CID 171304179) has the molecular formula C12H18Cl2F3N3O2S and a molecular weight of 396.26 g/mol. Its IUPAC name is 1-[(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butyl]piperazine;dihydrochloride
PubChem CID171304179
Molecular FormulaC12H18Cl2F3N3O2S
Molecular Weight396.26 g/mol
Exact Mass395.04
IUPAC Name1-[(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cc([C@@H](CCC(F)(F)F)N2CCNCC2)cs1
InChIInChI=1S/C12H16F3N3O2S.2ClH/c13-12(14,15)2-1-10(17-5-3-16-4-6-17)9-7-11(18(19)20)21-8-9;;/h7-8,10,16H,1-6H2;2*1H/t10-;;/m1../s1
InChIKeyROCXAFHZJIBXOI-YQFADDPSSA-N
XLogP3.79
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 53.79
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-[(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-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-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)butyl]piperazine
CID 171297043
(3S)-3-(5-nitrothiophen-3-yl)-3-piperazin-1-ylpropanenitrile
CID 171306463
(3R)-3-(5-nitrothiophen-3-yl)-3-piperazin-1-ylpropanenitrile
CID 171307208
1-[(1S)-2-cyclopropyl-1-(5-nitrothiophen-3-yl)ethyl]piperazine
CID 171284420
1-[(1R)-3-methyl-1-(5-nitrothiophen-3-yl)but-3-enyl]piperazine
CID 171297049
1-[(1S)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171302315
1-[(1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine
CID 171303278
(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butan-1-amine;hydrochloride
CID 171216694
2-nitro-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171303374
1-[(1S)-1-(5-nitrothiophen-3-yl)prop-2-enyl]piperazine
CID 171284394
1-[(R)-(5-nitrothiophen-3-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171284413
1-[(1S)-4,4,4-trifluoro-1-(5-nitrofuran-2-yl)butyl]piperazine;dihydrochloride
CID 171302323

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butyl]piperazine;dihydrochloride (CID 171304179) is 1-[(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butyl]piperazine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1cc([C@@H](CCC(F)(F)F)N2CCNCC2)cs1.
What is the InChIKey of 1-[(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butyl]piperazine;dihydrochloride?
The InChIKey is ROCXAFHZJIBXOI-YQFADDPSSA-N. The full InChI is InChI=1S/C12H16F3N3O2S.2ClH/c13-12(14,15)2-1-10(17-5-3-16-4-6-17)9-7-11(18(19)20)21-8-9;;/h7-8,10,16H,1-6H2;2*1H/t10-;;/m1../s1.
What are the key properties of 1-[(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butyl]piperazine;dihydrochloride?
1-[(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butyl]piperazine;dihydrochloride has a molecular weight of 396.26 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butyl]piperazine;dihydrochloride is sourced from PubChem (CID 171304179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).