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

C14H22Cl2FN3O2 — CID 171290747

IUPAC1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine;dihydrochloride
SMILESCCC[C@H](c1cc([N+](=O)[O-])ccc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H20FN3O2.2ClH/c1-2-3-14(17-8-6-16-7-9-17)12-10-11(18(19)20)4-5-13(12)15;;/h4-5,10,14,16H,2-3,6-9H2,1H3;2*1H/t14-;;/m1../s1
InChIKeySUSHBXMHNUNABB-FMOMHUKBSA-N
MW354.25 g/mol
LogP3.32
Rot. Bonds5

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

1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine;dihydrochloride (PubChem CID 171290747) has the molecular formula C14H22Cl2FN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine;dihydrochloride
PubChem CID171290747
Molecular FormulaC14H22Cl2FN3O2
Molecular Weight354.25 g/mol
Exact Mass353.11
IUPAC Name1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine;dihydrochloride
SMILESCCC[C@H](c1cc([N+](=O)[O-])ccc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H20FN3O2.2ClH/c1-2-3-14(17-8-6-16-7-9-17)12-10-11(18(19)20)4-5-13(12)15;;/h4-5,10,14,16H,2-3,6-9H2,1H3;2*1H/t14-;;/m1../s1
InChIKeySUSHBXMHNUNABB-FMOMHUKBSA-N
XLogP3.32
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 53.32
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-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine
CID 171290746
1-[(1S)-1-(5-chloro-2-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171278413
1-[(1R)-1-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171290753
1-[(1S)-1-(5-fluoro-2-nitrophenyl)butyl]piperazine
CID 171278161
1-[(1S)-1-(2-chloro-5-nitrophenyl)hexyl]piperazine
CID 171309205
2-methoxy-4-nitro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171296803
2-fluoro-4-nitro-6-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171301477
4-nitro-3-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171278453
1-[(1R)-1-(2-fluoro-5-iodophenyl)pentyl]piperazine;dihydrochloride
CID 171308457
1-[(S)-(2-fluoro-5-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171290741
1-[(1R)-1-(2,3,4-trifluorophenyl)butyl]piperazine
CID 171170223
1-[(1S)-1-(2-fluoro-5-methylphenyl)pentyl]piperazine;hydrochloride
CID 171164078

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine;dihydrochloride (CID 171290747) is 1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine;dihydrochloride is CCC[C@H](c1cc([N+](=O)[O-])ccc1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine;dihydrochloride?
The InChIKey is SUSHBXMHNUNABB-FMOMHUKBSA-N. The full InChI is InChI=1S/C14H20FN3O2.2ClH/c1-2-3-14(17-8-6-16-7-9-17)12-10-11(18(19)20)4-5-13(12)15;;/h4-5,10,14,16H,2-3,6-9H2,1H3;2*1H/t14-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine;dihydrochloride?
1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine;dihydrochloride has a molecular weight of 354.25 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine;dihydrochloride is sourced from PubChem (CID 171290747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).