1-[(1S)-1-(5-fluoro-2-nitrophenyl)pentyl]piperazine;dihydrochloride

C15H24Cl2FN3O2 — CID 171309156

IUPAC1-[(1S)-1-(5-fluoro-2-nitrophenyl)pentyl]piperazine;dihydrochloride
SMILESCCCC[C@@H](c1cc(F)ccc1[N+](=O)[O-])N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22FN3O2.2ClH/c1-2-3-4-14(18-9-7-17-8-10-18)13-11-12(16)5-6-15(13)19(20)21;;/h5-6,11,14,17H,2-4,7-10H2,1H3;2*1H/t14-;;/m0../s1
InChIKeyKBNZZYFXFRCKJW-UTLKBRERSA-N
MW368.28 g/mol
LogP3.71
Rot. Bonds6

About 1-[(1S)-1-(5-fluoro-2-nitrophenyl)pentyl]piperazine;dihydrochloride

1-[(1S)-1-(5-fluoro-2-nitrophenyl)pentyl]piperazine;dihydrochloride (PubChem CID 171309156) has the molecular formula C15H24Cl2FN3O2 and a molecular weight of 368.28 g/mol. Its IUPAC name is 1-[(1S)-1-(5-fluoro-2-nitrophenyl)pentyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(5-fluoro-2-nitrophenyl)pentyl]piperazine;dihydrochloride
PubChem CID171309156
Molecular FormulaC15H24Cl2FN3O2
Molecular Weight368.28 g/mol
Exact Mass367.12
IUPAC Name1-[(1S)-1-(5-fluoro-2-nitrophenyl)pentyl]piperazine;dihydrochloride
SMILESCCCC[C@@H](c1cc(F)ccc1[N+](=O)[O-])N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22FN3O2.2ClH/c1-2-3-4-14(18-9-7-17-8-10-18)13-11-12(16)5-6-15(13)19(20)21;;/h5-6,11,14,17H,2-4,7-10H2,1H3;2*1H/t14-;;/m0../s1
InChIKeyKBNZZYFXFRCKJW-UTLKBRERSA-N
XLogP3.71
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 53.71
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

1-[(1S)-1-(5-fluoro-2-nitrophenyl)hexyl]piperazine
CID 171309157
1-[(1S)-1-(5-fluoro-2-nitrophenyl)butyl]piperazine
CID 171278161
1-[(1R)-1-(4-fluoro-2-nitrophenyl)hexyl]piperazine
CID 171307863
1-[(1R)-1-(5-fluoro-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171290791
1-[(1S)-1-(2-chloro-5-fluorophenyl)pentyl]piperazine;hydrochloride
CID 171164586
1-[(1R)-1-(5-fluoro-2-methylphenyl)pentyl]piperazine;dihydrochloride
CID 171307766
1-[(1S)-3,3,3-trifluoro-1-(5-fluoro-2-nitrophenyl)propyl]piperazine
CID 171302738
1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)pentyl]piperazine
CID 171308285
1-[(1S)-1-(5-chloro-2-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171278413
4-nitro-3-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171278453
1-[(1S)-1-(2-bromo-5-fluorophenyl)pentyl]piperazine
CID 171163752
1-[(1S)-1-(5-fluoro-2-methoxyphenyl)pentyl]piperazine;hydrochloride
CID 171164755

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-fluoro-2-nitrophenyl)pentyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(5-fluoro-2-nitrophenyl)pentyl]piperazine;dihydrochloride (CID 171309156) is 1-[(1S)-1-(5-fluoro-2-nitrophenyl)pentyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(5-fluoro-2-nitrophenyl)pentyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(5-fluoro-2-nitrophenyl)pentyl]piperazine;dihydrochloride is CCCC[C@@H](c1cc(F)ccc1[N+](=O)[O-])N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(5-fluoro-2-nitrophenyl)pentyl]piperazine;dihydrochloride?
The InChIKey is KBNZZYFXFRCKJW-UTLKBRERSA-N. The full InChI is InChI=1S/C15H22FN3O2.2ClH/c1-2-3-4-14(18-9-7-17-8-10-18)13-11-12(16)5-6-15(13)19(20)21;;/h5-6,11,14,17H,2-4,7-10H2,1H3;2*1H/t14-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(5-fluoro-2-nitrophenyl)pentyl]piperazine;dihydrochloride?
1-[(1S)-1-(5-fluoro-2-nitrophenyl)pentyl]piperazine;dihydrochloride has a molecular weight of 368.28 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-fluoro-2-nitrophenyl)pentyl]piperazine;dihydrochloride is sourced from PubChem (CID 171309156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).