1-[2-(2,5-difluoro-4-nitrophenoxy)ethyl]piperazine

C12H15F2N3O3 — CID 63597783

IUPAC1-[2-(2,5-difluoro-4-nitrophenoxy)ethyl]piperazine
SMILESO=[N+]([O-])c1cc(F)c(OCCN2CCNCC2)cc1F
InChIInChI=1S/C12H15F2N3O3/c13-9-8-12(10(14)7-11(9)17(18)19)20-6-5-16-3-1-15-2-4-16/h7-8,15H,1-6H2
InChIKeyVKGHYKCVGAKCAM-UHFFFAOYSA-N
MW287.27 g/mol
LogP1.16
Rot. Bonds5

About 1-[2-(2,5-difluoro-4-nitrophenoxy)ethyl]piperazine

1-[2-(2,5-difluoro-4-nitrophenoxy)ethyl]piperazine (PubChem CID 63597783) has the molecular formula C12H15F2N3O3 and a molecular weight of 287.27 g/mol. Its IUPAC name is 1-[2-(2,5-difluoro-4-nitrophenoxy)ethyl]piperazine.

Molecular Properties

Compound Name1-[2-(2,5-difluoro-4-nitrophenoxy)ethyl]piperazine
PubChem CID63597783
Molecular FormulaC12H15F2N3O3
Molecular Weight287.27 g/mol
Exact Mass287.11
IUPAC Name1-[2-(2,5-difluoro-4-nitrophenoxy)ethyl]piperazine
SMILESO=[N+]([O-])c1cc(F)c(OCCN2CCNCC2)cc1F
InChIInChI=1S/C12H15F2N3O3/c13-9-8-12(10(14)7-11(9)17(18)19)20-6-5-16-3-1-15-2-4-16/h7-8,15H,1-6H2
InChIKeyVKGHYKCVGAKCAM-UHFFFAOYSA-N
XLogP1.16
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.16
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-[2-(4-fluoro-2-nitrophenoxy)ethyl]piperazine
CID 62368022
1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene
CID 63599005
1-[2-(4,5-difluoro-2-methylphenoxy)ethyl]piperazine
CID 114276739
3-(2,5-difluoro-4-nitrophenoxy)propan-1-ol
CID 63597608
4-fluoro-5-methoxy-2-nitro-N-(2-piperazin-1-ylethyl)aniline
CID 63599747
1-(4-fluoro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-one
CID 82136464
3-(2,5-difluoro-4-nitrophenoxy)propanal
CID 63597616
1-but-3-ynoxy-2,5-difluoro-4-nitrobenzene
CID 63655228
1-[2-(2,4-difluorophenoxy)ethyl]-1,4-diazepane
CID 82088956
1-[2-(4-bromo-2-chloro-5-fluorophenoxy)ethyl]piperazine
CID 114270917
3-(1,4-diazepan-1-yl)-1-(4-fluoro-3-nitrophenyl)propan-1-one
CID 82136481
1-[2-(2,3-difluorophenoxy)ethyl]piperazine
CID 63037635

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-difluoro-4-nitrophenoxy)ethyl]piperazine?
The IUPAC name of 1-[2-(2,5-difluoro-4-nitrophenoxy)ethyl]piperazine (CID 63597783) is 1-[2-(2,5-difluoro-4-nitrophenoxy)ethyl]piperazine.
What is the SMILES notation for 1-[2-(2,5-difluoro-4-nitrophenoxy)ethyl]piperazine?
The canonical SMILES for 1-[2-(2,5-difluoro-4-nitrophenoxy)ethyl]piperazine is O=[N+]([O-])c1cc(F)c(OCCN2CCNCC2)cc1F.
What is the InChIKey of 1-[2-(2,5-difluoro-4-nitrophenoxy)ethyl]piperazine?
The InChIKey is VKGHYKCVGAKCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O3/c13-9-8-12(10(14)7-11(9)17(18)19)20-6-5-16-3-1-15-2-4-16/h7-8,15H,1-6H2.
What are the key properties of 1-[2-(2,5-difluoro-4-nitrophenoxy)ethyl]piperazine?
1-[2-(2,5-difluoro-4-nitrophenoxy)ethyl]piperazine has a molecular weight of 287.27 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-difluoro-4-nitrophenoxy)ethyl]piperazine is sourced from PubChem (CID 63597783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).