3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]aniline

C13H20FN3O — CID 11844618

IUPAC3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]aniline
SMILESCN1CCN(CCOc2ccc(N)cc2F)CC1
InChIInChI=1S/C13H20FN3O/c1-16-4-6-17(7-5-16)8-9-18-13-3-2-11(15)10-12(13)14/h2-3,10H,4-9,15H2,1H3
InChIKeyJGBYLNAUFSKQTE-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.03
Rot. Bonds4

About 3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]aniline

3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]aniline (PubChem CID 11844618) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]aniline.

Molecular Properties

Compound Name3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]aniline
PubChem CID11844618
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]aniline
SMILESCN1CCN(CCOc2ccc(N)cc2F)CC1
InChIInChI=1S/C13H20FN3O/c1-16-4-6-17(7-5-16)8-9-18-13-3-2-11(15)10-12(13)14/h2-3,10H,4-9,15H2,1H3
InChIKeyJGBYLNAUFSKQTE-UHFFFAOYSA-N
XLogP1.03
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]aniline?
The IUPAC name of 3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]aniline (CID 11844618) is 3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]aniline.
What is the SMILES notation for 3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]aniline?
The canonical SMILES for 3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]aniline is CN1CCN(CCOc2ccc(N)cc2F)CC1.
What is the InChIKey of 3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]aniline?
The InChIKey is JGBYLNAUFSKQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-16-4-6-17(7-5-16)8-9-18-13-3-2-11(15)10-12(13)14/h2-3,10H,4-9,15H2,1H3.
What are the key properties of 3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]aniline?
3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]aniline has a molecular weight of 253.32 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]aniline is sourced from PubChem (CID 11844618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).