2-(4-ethyl-3-methylpiperazin-1-yl)-5-fluoroaniline

C13H20FN3 — CID 63610820

IUPAC2-(4-ethyl-3-methylpiperazin-1-yl)-5-fluoroaniline
SMILESCCN1CCN(c2ccc(F)cc2N)CC1C
InChIInChI=1S/C13H20FN3/c1-3-16-6-7-17(9-10(16)2)13-5-4-11(14)8-12(13)15/h4-5,8,10H,3,6-7,9,15H2,1-2H3
InChIKeySYQYKJKHKJUQFR-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.94
Rot. Bonds2

About 2-(4-ethyl-3-methylpiperazin-1-yl)-5-fluoroaniline

2-(4-ethyl-3-methylpiperazin-1-yl)-5-fluoroaniline (PubChem CID 63610820) has the molecular formula C13H20FN3 and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-(4-ethyl-3-methylpiperazin-1-yl)-5-fluoroaniline.

Molecular Properties

Compound Name2-(4-ethyl-3-methylpiperazin-1-yl)-5-fluoroaniline
PubChem CID63610820
Molecular FormulaC13H20FN3
Molecular Weight237.32 g/mol
Exact Mass237.16
IUPAC Name2-(4-ethyl-3-methylpiperazin-1-yl)-5-fluoroaniline
SMILESCCN1CCN(c2ccc(F)cc2N)CC1C
InChIInChI=1S/C13H20FN3/c1-3-16-6-7-17(9-10(16)2)13-5-4-11(14)8-12(13)15/h4-5,8,10H,3,6-7,9,15H2,1-2H3
InChIKeySYQYKJKHKJUQFR-UHFFFAOYSA-N
XLogP1.94
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-3-methylpiperazin-1-yl)-5-fluoroaniline?
The IUPAC name of 2-(4-ethyl-3-methylpiperazin-1-yl)-5-fluoroaniline (CID 63610820) is 2-(4-ethyl-3-methylpiperazin-1-yl)-5-fluoroaniline.
What is the SMILES notation for 2-(4-ethyl-3-methylpiperazin-1-yl)-5-fluoroaniline?
The canonical SMILES for 2-(4-ethyl-3-methylpiperazin-1-yl)-5-fluoroaniline is CCN1CCN(c2ccc(F)cc2N)CC1C.
What is the InChIKey of 2-(4-ethyl-3-methylpiperazin-1-yl)-5-fluoroaniline?
The InChIKey is SYQYKJKHKJUQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3/c1-3-16-6-7-17(9-10(16)2)13-5-4-11(14)8-12(13)15/h4-5,8,10H,3,6-7,9,15H2,1-2H3.
What are the key properties of 2-(4-ethyl-3-methylpiperazin-1-yl)-5-fluoroaniline?
2-(4-ethyl-3-methylpiperazin-1-yl)-5-fluoroaniline has a molecular weight of 237.32 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-3-methylpiperazin-1-yl)-5-fluoroaniline is sourced from PubChem (CID 63610820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).