1-[(1S)-2-fluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride

C13H20Cl2FN3O3 — CID 171288630

IUPAC1-[(1S)-2-fluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride
SMILESCOc1ccc([C@@H](CF)N2CCNCC2)cc1[N+](=O)[O-].Cl.Cl
InChIInChI=1S/C13H18FN3O3.2ClH/c1-20-13-3-2-10(8-11(13)17(18)19)12(9-14)16-6-4-15-5-7-16;;/h2-3,8,12,15H,4-7,9H2,1H3;2*1H/t12-;;/m1../s1
InChIKeyIVRRFQYLEKHZCO-CURYUGHLSA-N
MW356.23 g/mol
LogP2.36
Rot. Bonds5

About 1-[(1S)-2-fluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride

1-[(1S)-2-fluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride (PubChem CID 171288630) has the molecular formula C13H20Cl2FN3O3 and a molecular weight of 356.23 g/mol. Its IUPAC name is 1-[(1S)-2-fluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-2-fluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride
PubChem CID171288630
Molecular FormulaC13H20Cl2FN3O3
Molecular Weight356.23 g/mol
Exact Mass355.09
IUPAC Name1-[(1S)-2-fluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride
SMILESCOc1ccc([C@@H](CF)N2CCNCC2)cc1[N+](=O)[O-].Cl.Cl
InChIInChI=1S/C13H18FN3O3.2ClH/c1-20-13-3-2-10(8-11(13)17(18)19)12(9-14)16-6-4-15-5-7-16;;/h2-3,8,12,15H,4-7,9H2,1H3;2*1H/t12-;;/m1../s1
InChIKeyIVRRFQYLEKHZCO-CURYUGHLSA-N
XLogP2.36
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 52.36
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

(2S)-2-(4-methoxy-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171182985
(3S)-3-(4-methoxy-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189524
1-[(1S)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
CID 171276026
1-[(1R)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
CID 171288654
1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171288626
1-[(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethyl]piperazine
CID 171278354
1-[(R)-cyclopropyl-(4-methoxy-3-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171288633
1-[(1R)-2-fluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine;hydrochloride
CID 171182335
1-[(1R)-1-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropyl]piperazine
CID 171288650
1-[(R)-(4-methoxy-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine
CID 171288642
1-[(1R)-3,3,3-trifluoro-1-(4-methyl-3-nitrophenyl)propyl]piperazine;dihydrochloride
CID 171303761
2-methoxy-6-nitro-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171303811

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-fluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-2-fluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride (CID 171288630) is 1-[(1S)-2-fluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-2-fluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-2-fluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride is COc1ccc([C@@H](CF)N2CCNCC2)cc1[N+](=O)[O-].Cl.Cl.
What is the InChIKey of 1-[(1S)-2-fluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride?
The InChIKey is IVRRFQYLEKHZCO-CURYUGHLSA-N. The full InChI is InChI=1S/C13H18FN3O3.2ClH/c1-20-13-3-2-10(8-11(13)17(18)19)12(9-14)16-6-4-15-5-7-16;;/h2-3,8,12,15H,4-7,9H2,1H3;2*1H/t12-;;/m1../s1.
What are the key properties of 1-[(1S)-2-fluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride?
1-[(1S)-2-fluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride has a molecular weight of 356.23 g/mol, XLogP of 2.36, 5 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-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171288630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).