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

C15H24Cl2FN3O2 — CID 171290753

IUPAC1-[(1R)-1-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
SMILESCC(C)(C)[C@H](c1cc([N+](=O)[O-])ccc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22FN3O2.2ClH/c1-15(2,3)14(18-8-6-17-7-9-18)12-10-11(19(20)21)4-5-13(12)16;;/h4-5,10,14,17H,6-9H2,1-3H3;2*1H/t14-;;/m0../s1
InChIKeyAPJAOARFRKXNJQ-UTLKBRERSA-N
MW368.28 g/mol
LogP3.57
Rot. Bonds3

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

1-[(1R)-1-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride (PubChem CID 171290753) has the molecular formula C15H24Cl2FN3O2 and a molecular weight of 368.28 g/mol. Its IUPAC name is 1-[(1R)-1-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
PubChem CID171290753
Molecular FormulaC15H24Cl2FN3O2
Molecular Weight368.28 g/mol
Exact Mass367.12
IUPAC Name1-[(1R)-1-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
SMILESCC(C)(C)[C@H](c1cc([N+](=O)[O-])ccc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22FN3O2.2ClH/c1-15(2,3)14(18-8-6-17-7-9-18)12-10-11(19(20)21)4-5-13(12)16;;/h4-5,10,14,17H,6-9H2,1-3H3;2*1H/t14-;;/m0../s1
InChIKeyAPJAOARFRKXNJQ-UTLKBRERSA-N
XLogP3.57
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171290747
1-[(1S)-1-(2-fluoro-5-iodophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171284085
1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine
CID 171290746
1-[(1R)-1-(2-fluoro-5-iodophenyl)-2,2-dimethylpropyl]piperazine
CID 171173264
1-[(1S)-1-(5-chloro-2-nitrophenyl)-2,2-dimethylpropyl]piperazine
CID 171278418
1-[(1S)-2,2-dimethyl-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171280381
1-[(S)-(2-fluoro-5-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171290741
1-[(1S)-1-(2-fluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171273226
2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol;hydrochloride
CID 171189799
1-[(1R)-2,2-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)propyl]piperazine;dihydrochloride
CID 171292209
1-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171295389
1-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171279072

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride (CID 171290753) is 1-[(1R)-1-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride is CC(C)(C)[C@H](c1cc([N+](=O)[O-])ccc1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride?
The InChIKey is APJAOARFRKXNJQ-UTLKBRERSA-N. The full InChI is InChI=1S/C15H22FN3O2.2ClH/c1-15(2,3)14(18-8-6-17-7-9-18)12-10-11(19(20)21)4-5-13(12)16;;/h4-5,10,14,17H,6-9H2,1-3H3;2*1H/t14-;;/m0../s1.
What are the key properties of 1-[(1R)-1-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride?
1-[(1R)-1-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride has a molecular weight of 368.28 g/mol, XLogP of 3.57, 3 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)-2,2-dimethylpropyl]piperazine;dihydrochloride is sourced from PubChem (CID 171290753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).