1-[(1R)-2-fluoro-1-(3-nitrophenyl)ethyl]piperazine

C12H16FN3O2 — CID 171272406

IUPAC1-[(1R)-2-fluoro-1-(3-nitrophenyl)ethyl]piperazine
SMILESO=[N+]([O-])c1cccc([C@H](CF)N2CCNCC2)c1
InChIInChI=1S/C12H16FN3O2/c13-9-12(15-6-4-14-5-7-15)10-2-1-3-11(8-10)16(17)18/h1-3,8,12,14H,4-7,9H2/t12-/m0/s1
InChIKeyHTXDATITBWUWNA-LBPRGKRZSA-N
MW253.28 g/mol
LogP1.51
Rot. Bonds4

About 1-[(1R)-2-fluoro-1-(3-nitrophenyl)ethyl]piperazine

1-[(1R)-2-fluoro-1-(3-nitrophenyl)ethyl]piperazine (PubChem CID 171272406) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 1-[(1R)-2-fluoro-1-(3-nitrophenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-2-fluoro-1-(3-nitrophenyl)ethyl]piperazine
PubChem CID171272406
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name1-[(1R)-2-fluoro-1-(3-nitrophenyl)ethyl]piperazine
SMILESO=[N+]([O-])c1cccc([C@H](CF)N2CCNCC2)c1
InChIInChI=1S/C12H16FN3O2/c13-9-12(15-6-4-14-5-7-15)10-2-1-3-11(8-10)16(17)18/h1-3,8,12,14H,4-7,9H2/t12-/m0/s1
InChIKeyHTXDATITBWUWNA-LBPRGKRZSA-N
XLogP1.51
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.51
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-[1-(3-nitrophenyl)propyl]piperazine
CID 54914405
1-[(1R)-1-(3-nitrophenyl)propyl]piperazine
CID 93464473
(2S)-2-(3-nitrophenyl)-2-piperazin-1-ylethanol
CID 171182862
1-[(1S)-1-(3-nitrophenyl)but-3-enyl]piperazine
CID 171272408
1-[(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propyl]piperazine;dihydrochloride
CID 171303263
(3R)-3-(3-nitrophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306497
1-[(1S)-2,2-difluoro-1-(3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171285033
2-(3-nitrophenyl)-2-piperazin-1-ylacetaldehyde
CID 87551784
1-[(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethyl]piperazine
CID 171278354
1-[(1R)-2-fluoro-1-(3-propan-2-ylphenyl)ethyl]piperazine
CID 171182716
1-[(1R)-2-fluoro-1-phenylethyl]piperazine;dihydrochloride
CID 171282898
1-[(1S)-2-fluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171288630

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-fluoro-1-(3-nitrophenyl)ethyl]piperazine?
The IUPAC name of 1-[(1R)-2-fluoro-1-(3-nitrophenyl)ethyl]piperazine (CID 171272406) is 1-[(1R)-2-fluoro-1-(3-nitrophenyl)ethyl]piperazine.
What is the SMILES notation for 1-[(1R)-2-fluoro-1-(3-nitrophenyl)ethyl]piperazine?
The canonical SMILES for 1-[(1R)-2-fluoro-1-(3-nitrophenyl)ethyl]piperazine is O=[N+]([O-])c1cccc([C@H](CF)N2CCNCC2)c1.
What is the InChIKey of 1-[(1R)-2-fluoro-1-(3-nitrophenyl)ethyl]piperazine?
The InChIKey is HTXDATITBWUWNA-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H16FN3O2/c13-9-12(15-6-4-14-5-7-15)10-2-1-3-11(8-10)16(17)18/h1-3,8,12,14H,4-7,9H2/t12-/m0/s1.
What are the key properties of 1-[(1R)-2-fluoro-1-(3-nitrophenyl)ethyl]piperazine?
1-[(1R)-2-fluoro-1-(3-nitrophenyl)ethyl]piperazine has a molecular weight of 253.28 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-fluoro-1-(3-nitrophenyl)ethyl]piperazine is sourced from PubChem (CID 171272406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).