4-ethoxy-5-fluoro-2-piperazin-1-ylaniline

C12H18FN3O — CID 63592529

IUPAC4-ethoxy-5-fluoro-2-piperazin-1-ylaniline
SMILESCCOc1cc(N2CCNCC2)c(N)cc1F
InChIInChI=1S/C12H18FN3O/c1-2-17-12-8-11(10(14)7-9(12)13)16-5-3-15-4-6-16/h7-8,15H,2-6,14H2,1H3
InChIKeyLZGKAUZQALERRM-UHFFFAOYSA-N
MW239.29 g/mol
LogP1.22
Rot. Bonds3

About 4-ethoxy-5-fluoro-2-piperazin-1-ylaniline

4-ethoxy-5-fluoro-2-piperazin-1-ylaniline (PubChem CID 63592529) has the molecular formula C12H18FN3O and a molecular weight of 239.29 g/mol. Its IUPAC name is 4-ethoxy-5-fluoro-2-piperazin-1-ylaniline.

Molecular Properties

Compound Name4-ethoxy-5-fluoro-2-piperazin-1-ylaniline
PubChem CID63592529
Molecular FormulaC12H18FN3O
Molecular Weight239.29 g/mol
Exact Mass239.14
IUPAC Name4-ethoxy-5-fluoro-2-piperazin-1-ylaniline
SMILESCCOc1cc(N2CCNCC2)c(N)cc1F
InChIInChI=1S/C12H18FN3O/c1-2-17-12-8-11(10(14)7-9(12)13)16-5-3-15-4-6-16/h7-8,15H,2-6,14H2,1H3
InChIKeyLZGKAUZQALERRM-UHFFFAOYSA-N
XLogP1.22
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-piperazin-1-yl-4-propoxyaniline
CID 63593326
5-fluoro-4-methoxy-2-piperazin-1-ylaniline
CID 63597500
4-ethoxy-5-fluoro-2-(4-propylpiperazin-1-yl)aniline
CID 63592498
4-ethoxy-5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline
CID 55217819
2-(3,4-dimethylpyrrolidin-1-yl)-4-ethoxy-5-fluoroaniline
CID 79189086
[1-(2-amino-5-ethoxy-4-fluorophenyl)pyrrolidin-3-yl]methanol
CID 112624054
1-(2-amino-5-ethoxy-4-fluorophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 63594136
4-(2-amino-5-ethoxy-4-fluorophenyl)-3,3-dimethylpiperazin-2-one
CID 63595982
2-(4-ethylpiperazin-1-yl)-5-fluoro-4-propoxyaniline
CID 63593438
4-ethoxy-5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)aniline
CID 55215509
2-[1-(2-amino-5-ethoxy-4-fluorophenyl)piperidin-2-yl]ethanol
CID 63593025
ethane;1-(2-ethoxyphenyl)piperazine
CID 142040905

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-fluoro-2-piperazin-1-ylaniline?
The IUPAC name of 4-ethoxy-5-fluoro-2-piperazin-1-ylaniline (CID 63592529) is 4-ethoxy-5-fluoro-2-piperazin-1-ylaniline.
What is the SMILES notation for 4-ethoxy-5-fluoro-2-piperazin-1-ylaniline?
The canonical SMILES for 4-ethoxy-5-fluoro-2-piperazin-1-ylaniline is CCOc1cc(N2CCNCC2)c(N)cc1F.
What is the InChIKey of 4-ethoxy-5-fluoro-2-piperazin-1-ylaniline?
The InChIKey is LZGKAUZQALERRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O/c1-2-17-12-8-11(10(14)7-9(12)13)16-5-3-15-4-6-16/h7-8,15H,2-6,14H2,1H3.
What are the key properties of 4-ethoxy-5-fluoro-2-piperazin-1-ylaniline?
4-ethoxy-5-fluoro-2-piperazin-1-ylaniline has a molecular weight of 239.29 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-fluoro-2-piperazin-1-ylaniline is sourced from PubChem (CID 63592529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).