1-(4-chloro-2-nitrophenyl)-4-[2-(3-fluorophenoxy)ethyl]piperazine

C18H19ClFN3O3 — CID 36952602

IUPAC1-(4-chloro-2-nitrophenyl)-4-[2-(3-fluorophenoxy)ethyl]piperazine
SMILESO=[N+]([O-])c1cc(Cl)ccc1N1CCN(CCOc2cccc(F)c2)CC1
InChIInChI=1S/C18H19ClFN3O3/c19-14-4-5-17(18(12-14)23(24)25)22-8-6-21(7-9-22)10-11-26-16-3-1-2-15(20)13-16/h1-5,12-13H,6-11H2
InChIKeySVZQZFOPQVDZQO-UHFFFAOYSA-N
MW379.82 g/mol
LogP3.59
Rot. Bonds6

About 1-(4-chloro-2-nitrophenyl)-4-[2-(3-fluorophenoxy)ethyl]piperazine

1-(4-chloro-2-nitrophenyl)-4-[2-(3-fluorophenoxy)ethyl]piperazine (PubChem CID 36952602) has the molecular formula C18H19ClFN3O3 and a molecular weight of 379.82 g/mol. Its IUPAC name is 1-(4-chloro-2-nitrophenyl)-4-[2-(3-fluorophenoxy)ethyl]piperazine.

Molecular Properties

Compound Name1-(4-chloro-2-nitrophenyl)-4-[2-(3-fluorophenoxy)ethyl]piperazine
PubChem CID36952602
Molecular FormulaC18H19ClFN3O3
Molecular Weight379.82 g/mol
Exact Mass379.11
IUPAC Name1-(4-chloro-2-nitrophenyl)-4-[2-(3-fluorophenoxy)ethyl]piperazine
SMILESO=[N+]([O-])c1cc(Cl)ccc1N1CCN(CCOc2cccc(F)c2)CC1
InChIInChI=1S/C18H19ClFN3O3/c19-14-4-5-17(18(12-14)23(24)25)22-8-6-21(7-9-22)10-11-26-16-3-1-2-15(20)13-16/h1-5,12-13H,6-11H2
InChIKeySVZQZFOPQVDZQO-UHFFFAOYSA-N
XLogP3.59
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.82
LogP ≤ 53.59
H-Bond Donors ≤ 50
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-(4-fluoro-2-nitrophenyl)-4-(2-phenoxyethyl)piperazine
CID 18190430
4-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide
CID 38518687
4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-3-nitrobenzonitrile
CID 16558707
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
1-[2-(3-fluorophenoxy)ethyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 36922135
4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-2-nitroaniline
CID 11268901
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
1-[2-(3-chlorophenoxy)ethyl]-4-(3-fluorophenyl)sulfonylpiperazine
CID 18082849
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
3-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]propanenitrile
CID 2915650
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9338213

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-nitrophenyl)-4-[2-(3-fluorophenoxy)ethyl]piperazine?
The IUPAC name of 1-(4-chloro-2-nitrophenyl)-4-[2-(3-fluorophenoxy)ethyl]piperazine (CID 36952602) is 1-(4-chloro-2-nitrophenyl)-4-[2-(3-fluorophenoxy)ethyl]piperazine.
What is the SMILES notation for 1-(4-chloro-2-nitrophenyl)-4-[2-(3-fluorophenoxy)ethyl]piperazine?
The canonical SMILES for 1-(4-chloro-2-nitrophenyl)-4-[2-(3-fluorophenoxy)ethyl]piperazine is O=[N+]([O-])c1cc(Cl)ccc1N1CCN(CCOc2cccc(F)c2)CC1.
What is the InChIKey of 1-(4-chloro-2-nitrophenyl)-4-[2-(3-fluorophenoxy)ethyl]piperazine?
The InChIKey is SVZQZFOPQVDZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O3/c19-14-4-5-17(18(12-14)23(24)25)22-8-6-21(7-9-22)10-11-26-16-3-1-2-15(20)13-16/h1-5,12-13H,6-11H2.
What are the key properties of 1-(4-chloro-2-nitrophenyl)-4-[2-(3-fluorophenoxy)ethyl]piperazine?
1-(4-chloro-2-nitrophenyl)-4-[2-(3-fluorophenoxy)ethyl]piperazine has a molecular weight of 379.82 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-nitrophenyl)-4-[2-(3-fluorophenoxy)ethyl]piperazine is sourced from PubChem (CID 36952602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).