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

C15H18Cl2FN3O2S — CID 171290741

IUPAC1-[(S)-(2-fluoro-5-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc(F)c([C@@H](c2cccs2)N2CCNCC2)c1
InChIInChI=1S/C15H16FN3O2S.2ClH/c16-13-4-3-11(19(20)21)10-12(13)15(14-2-1-9-22-14)18-7-5-17-6-8-18;;/h1-4,9-10,15,17H,5-8H2;2*1H/t15-;;/m0../s1
InChIKeyPRAVSEDYXPUMRK-CKUXDGONSA-N
MW394.30 g/mol
LogP3.63
Rot. Bonds4

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

1-[(S)-(2-fluoro-5-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride (PubChem CID 171290741) has the molecular formula C15H18Cl2FN3O2S and a molecular weight of 394.30 g/mol. Its IUPAC name is 1-[(S)-(2-fluoro-5-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-(2-fluoro-5-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
PubChem CID171290741
Molecular FormulaC15H18Cl2FN3O2S
Molecular Weight394.30 g/mol
Exact Mass393.05
IUPAC Name1-[(S)-(2-fluoro-5-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc(F)c([C@@H](c2cccs2)N2CCNCC2)c1
InChIInChI=1S/C15H16FN3O2S.2ClH/c16-13-4-3-11(19(20)21)10-12(13)15(14-2-1-9-22-14)18-7-5-17-6-8-18;;/h1-4,9-10,15,17H,5-8H2;2*1H/t15-;;/m0../s1
InChIKeyPRAVSEDYXPUMRK-CKUXDGONSA-N
XLogP3.63
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(S)-(2-fluoro-5-iodophenyl)-thiophen-2-ylmethyl]piperazine;hydrochloride
CID 171178136
1-[(S)-(2-fluoro-5-methylphenyl)-thiophen-2-ylmethyl]piperazine
CID 171175862
1-[(R)-[2-fluoro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171280132
1-[(R)-thiophen-2-yl-(2,4,5-trifluorophenyl)methyl]piperazine
CID 171180610
1-[(1R)-1-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171290753
1-[(S)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171295065
1-[(S)-[2-fluoro-5-(trifluoromethoxy)phenyl]-thiophen-2-ylmethyl]piperazine
CID 171178153
1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171290747
1-[(R)-(5-nitrothiophen-3-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171284413
1-[(R)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine
CID 171282444
1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine
CID 171290746
1-[(2-fluorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3756282

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2-fluoro-5-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-(2-fluoro-5-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride (CID 171290741) is 1-[(S)-(2-fluoro-5-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-(2-fluoro-5-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-(2-fluoro-5-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1ccc(F)c([C@@H](c2cccs2)N2CCNCC2)c1.
What is the InChIKey of 1-[(S)-(2-fluoro-5-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The InChIKey is PRAVSEDYXPUMRK-CKUXDGONSA-N. The full InChI is InChI=1S/C15H16FN3O2S.2ClH/c16-13-4-3-11(19(20)21)10-12(13)15(14-2-1-9-22-14)18-7-5-17-6-8-18;;/h1-4,9-10,15,17H,5-8H2;2*1H/t15-;;/m0../s1.
What are the key properties of 1-[(S)-(2-fluoro-5-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
1-[(S)-(2-fluoro-5-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride has a molecular weight of 394.30 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2-fluoro-5-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171290741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).