1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride

C13H18Cl2F3N3O3 — CID 171288626

IUPAC1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride
SMILESCOc1ccc([C@H](N2CCNCC2)C(F)(F)F)cc1[N+](=O)[O-].Cl.Cl
InChIInChI=1S/C13H16F3N3O3.2ClH/c1-22-11-3-2-9(8-10(11)19(20)21)12(13(14,15)16)18-6-4-17-5-7-18;;/h2-3,8,12,17H,4-7H2,1H3;2*1H/t12-;;/m0../s1
InChIKeyLKLNMYSYSBLHRZ-LTCKWSDVSA-N
MW392.21 g/mol
LogP2.96
Rot. Bonds4

About 1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride

1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride (PubChem CID 171288626) has the molecular formula C13H18Cl2F3N3O3 and a molecular weight of 392.21 g/mol. Its IUPAC name is 1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride
PubChem CID171288626
Molecular FormulaC13H18Cl2F3N3O3
Molecular Weight392.21 g/mol
Exact Mass391.07
IUPAC Name1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride
SMILESCOc1ccc([C@H](N2CCNCC2)C(F)(F)F)cc1[N+](=O)[O-].Cl.Cl
InChIInChI=1S/C13H16F3N3O3.2ClH/c1-22-11-3-2-9(8-10(11)19(20)21)12(13(14,15)16)18-6-4-17-5-7-18;;/h2-3,8,12,17H,4-7H2,1H3;2*1H/t12-;;/m0../s1
InChIKeyLKLNMYSYSBLHRZ-LTCKWSDVSA-N
XLogP2.96
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.21
LogP ≤ 52.96
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)-2,2,2-trifluoro-1-(4-methoxy-3-nitrophenyl)ethyl]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)-1-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropyl]piperazine
CID 171288650
1-[(1R)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178506
1-[(1S)-2-fluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171288630
2-nitro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171273883
1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-methylphenyl)ethyl]piperazine;hydrochloride
CID 171177750
1-[(R)-cyclopropyl-(4-methoxy-3-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171288633
(2S)-2-(4-methoxy-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171182985
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171176344
[2-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride
CID 171293552
1-[(1S)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
CID 171276026
1-[(1R)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
CID 171288654
(3S)-3-(4-methoxy-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189524

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride (CID 171288626) is 1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride is COc1ccc([C@H](N2CCNCC2)C(F)(F)F)cc1[N+](=O)[O-].Cl.Cl.
What is the InChIKey of 1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride?
The InChIKey is LKLNMYSYSBLHRZ-LTCKWSDVSA-N. The full InChI is InChI=1S/C13H16F3N3O3.2ClH/c1-22-11-3-2-9(8-10(11)19(20)21)12(13(14,15)16)18-6-4-17-5-7-18;;/h2-3,8,12,17H,4-7H2,1H3;2*1H/t12-;;/m0../s1.
What are the key properties of 1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride?
1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride has a molecular weight of 392.21 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171288626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).