1-[(1S)-2-fluoro-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride

C12H17Cl2F2N3O2 — CID 171290809

IUPAC1-[(1S)-2-fluoro-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cc(F)ccc1[C@@H](CF)N1CCNCC1
InChIInChI=1S/C12H15F2N3O2.2ClH/c13-8-12(16-5-3-15-4-6-16)10-2-1-9(14)7-11(10)17(18)19;;/h1-2,7,12,15H,3-6,8H2;2*1H/t12-;;/m1../s1
InChIKeyULORCNVXSHWHIV-CURYUGHLSA-N
MW344.19 g/mol
LogP2.49
Rot. Bonds4

About 1-[(1S)-2-fluoro-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride

1-[(1S)-2-fluoro-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride (PubChem CID 171290809) has the molecular formula C12H17Cl2F2N3O2 and a molecular weight of 344.19 g/mol. Its IUPAC name is 1-[(1S)-2-fluoro-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-2-fluoro-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride
PubChem CID171290809
Molecular FormulaC12H17Cl2F2N3O2
Molecular Weight344.19 g/mol
Exact Mass343.07
IUPAC Name1-[(1S)-2-fluoro-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cc(F)ccc1[C@@H](CF)N1CCNCC1
InChIInChI=1S/C12H15F2N3O2.2ClH/c13-8-12(16-5-3-15-4-6-16)10-2-1-9(14)7-11(10)17(18)19;;/h1-2,7,12,15H,3-6,8H2;2*1H/t12-;;/m1../s1
InChIKeyULORCNVXSHWHIV-CURYUGHLSA-N
XLogP2.49
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 52.49
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'}

Analyze 1-[(1S)-2-fluoro-1-(4-fluoro-2-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-fluoro-2-nitrophenyl)but-3-enyl]piperazine
CID 171290810
1-[(1R)-4,4,4-trifluoro-1-(4-fluoro-2-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171303709
1-[(1S)-3,3,3-trifluoro-1-(4-fluoro-2-nitrophenyl)propyl]piperazine
CID 171302742
1-[(1R)-1-(4-fluoro-2-nitrophenyl)hexyl]piperazine
CID 171307863
1-[(1S)-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine
CID 171278173
3-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride
CID 171278435
1-[(1R)-1-(5-fluoro-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171290791
1-[(1S)-3,3,3-trifluoro-1-(5-fluoro-2-nitrophenyl)propyl]piperazine
CID 171302738
1-[(1S)-1-(5-fluoro-2-nitrophenyl)butyl]piperazine
CID 171278161
1-[(1S)-1-(5-fluoro-2-nitrophenyl)pentyl]piperazine;dihydrochloride
CID 171309156
1-[(S)-cyclohexyl-(4-fluoro-2-nitrophenyl)methyl]piperazine
CID 171278193
1-[(1R)-1-(2,5-difluorophenyl)-2-fluoroethyl]piperazine
CID 171182462

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-fluoro-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-2-fluoro-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride (CID 171290809) is 1-[(1S)-2-fluoro-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-2-fluoro-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-2-fluoro-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1cc(F)ccc1[C@@H](CF)N1CCNCC1.
What is the InChIKey of 1-[(1S)-2-fluoro-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride?
The InChIKey is ULORCNVXSHWHIV-CURYUGHLSA-N. The full InChI is InChI=1S/C12H15F2N3O2.2ClH/c13-8-12(16-5-3-15-4-6-16)10-2-1-9(14)7-11(10)17(18)19;;/h1-2,7,12,15H,3-6,8H2;2*1H/t12-;;/m1../s1.
What are the key properties of 1-[(1S)-2-fluoro-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride?
1-[(1S)-2-fluoro-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride has a molecular weight of 344.19 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-fluoro-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171290809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).