1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine;dihydrochloride

C10H16Cl2FN3O2S — CID 171284440

IUPAC1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc([C@H](CF)N2CCNCC2)s1
InChIInChI=1S/C10H14FN3O2S.2ClH/c11-7-8(13-5-3-12-4-6-13)9-1-2-10(17-9)14(15)16;;/h1-2,8,12H,3-7H2;2*1H/t8-;;/m0../s1
InChIKeyGRGPXBVXUOBREP-JZGIKJSDSA-N
MW332.23 g/mol
LogP2.42
Rot. Bonds4

About 1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine;dihydrochloride

1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine;dihydrochloride (PubChem CID 171284440) has the molecular formula C10H16Cl2FN3O2S and a molecular weight of 332.23 g/mol. Its IUPAC name is 1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine;dihydrochloride
PubChem CID171284440
Molecular FormulaC10H16Cl2FN3O2S
Molecular Weight332.23 g/mol
Exact Mass331.03
IUPAC Name1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc([C@H](CF)N2CCNCC2)s1
InChIInChI=1S/C10H14FN3O2S.2ClH/c11-7-8(13-5-3-12-4-6-13)9-1-2-10(17-9)14(15)16;;/h1-2,8,12H,3-7H2;2*1H/t8-;;/m0../s1
InChIKeyGRGPXBVXUOBREP-JZGIKJSDSA-N
XLogP2.42
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 52.42
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-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine
CID 171284439
1-[(1R)-1-(5-nitrothiophen-2-yl)butyl]piperazine
CID 171297078
1-[(1S)-3-methyl-1-(5-nitrothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride
CID 171284468
1-[(1S)-2-fluoro-1-(5-methylthiophen-2-yl)ethyl]piperazine;dihydrochloride
CID 171275662
1-[(1S)-1-(5-chlorothiophen-2-yl)-2-fluoroethyl]piperazine
CID 131442620
1-[(1S)-2-fluoro-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171290809
1-[(1R)-2-fluoro-1-thiophen-2-ylethyl]piperazine;dihydrochloride
CID 171294136
2-(1,4-diazepan-1-yl)-2-(5-nitrothiophen-2-yl)acetonitrile
CID 84757769
3-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride
CID 171278435
2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171299205
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171301685
1-[(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethyl]piperazine
CID 171278354

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine;dihydrochloride (CID 171284440) is 1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1ccc([C@H](CF)N2CCNCC2)s1.
What is the InChIKey of 1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine;dihydrochloride?
The InChIKey is GRGPXBVXUOBREP-JZGIKJSDSA-N. The full InChI is InChI=1S/C10H14FN3O2S.2ClH/c11-7-8(13-5-3-12-4-6-13)9-1-2-10(17-9)14(15)16;;/h1-2,8,12H,3-7H2;2*1H/t8-;;/m0../s1.
What are the key properties of 1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine;dihydrochloride?
1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine;dihydrochloride has a molecular weight of 332.23 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171284440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).