1-[(1R)-1-(5-fluoro-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride

C15H24Cl2FN3O2 — CID 171290791

IUPAC1-[(1R)-1-(5-fluoro-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride
SMILESCC(C)C[C@H](c1cc(F)ccc1[N+](=O)[O-])N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22FN3O2.2ClH/c1-11(2)9-15(18-7-5-17-6-8-18)13-10-12(16)3-4-14(13)19(20)21;;/h3-4,10-11,15,17H,5-9H2,1-2H3;2*1H/t15-;;/m1../s1
InChIKeyJOVSWPTVMUQTAI-QCUBGVIVSA-N
MW368.28 g/mol
LogP3.57
Rot. Bonds5

About 1-[(1R)-1-(5-fluoro-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride

1-[(1R)-1-(5-fluoro-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride (PubChem CID 171290791) has the molecular formula C15H24Cl2FN3O2 and a molecular weight of 368.28 g/mol. Its IUPAC name is 1-[(1R)-1-(5-fluoro-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(5-fluoro-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride
PubChem CID171290791
Molecular FormulaC15H24Cl2FN3O2
Molecular Weight368.28 g/mol
Exact Mass367.12
IUPAC Name1-[(1R)-1-(5-fluoro-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride
SMILESCC(C)C[C@H](c1cc(F)ccc1[N+](=O)[O-])N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22FN3O2.2ClH/c1-11(2)9-15(18-7-5-17-6-8-18)13-10-12(16)3-4-14(13)19(20)21;;/h3-4,10-11,15,17H,5-9H2,1-2H3;2*1H/t15-;;/m1../s1
InChIKeyJOVSWPTVMUQTAI-QCUBGVIVSA-N
XLogP3.57
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 53.57
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)butyl]piperazine
CID 171278161
4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol;dihydrochloride
CID 171299307
1-[(1S)-1-(5-fluoro-2-nitrophenyl)pentyl]piperazine;dihydrochloride
CID 171309156
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol
CID 171301786
1-[(1S)-3,3,3-trifluoro-1-(5-fluoro-2-nitrophenyl)propyl]piperazine
CID 171302738
1-[(1S)-1-(5-fluoro-2-nitrophenyl)hexyl]piperazine
CID 171309157
1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171282455
1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171288505
1-[(1S)-2-fluoro-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171290809
4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171162803
1-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171290765
1-[(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171170121

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5-fluoro-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(5-fluoro-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride (CID 171290791) is 1-[(1R)-1-(5-fluoro-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(5-fluoro-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(5-fluoro-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride is CC(C)C[C@H](c1cc(F)ccc1[N+](=O)[O-])N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(5-fluoro-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride?
The InChIKey is JOVSWPTVMUQTAI-QCUBGVIVSA-N. The full InChI is InChI=1S/C15H22FN3O2.2ClH/c1-11(2)9-15(18-7-5-17-6-8-18)13-10-12(16)3-4-14(13)19(20)21;;/h3-4,10-11,15,17H,5-9H2,1-2H3;2*1H/t15-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(5-fluoro-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride?
1-[(1R)-1-(5-fluoro-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride has a molecular weight of 368.28 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(5-fluoro-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171290791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).