2-(2-amino-6-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone

C13H18FN3O2 — CID 104831403

IUPAC2-(2-amino-6-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)COc2c(N)cccc2F)CC1
InChIInChI=1S/C13H18FN3O2/c1-16-5-7-17(8-6-16)12(18)9-19-13-10(14)3-2-4-11(13)15/h2-4H,5-9,15H2,1H3
InChIKeyQQSXRKINYNRXTQ-UHFFFAOYSA-N
MW267.30 g/mol
LogP0.56
Rot. Bonds3

About 2-(2-amino-6-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone

2-(2-amino-6-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 104831403) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-(2-amino-6-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-amino-6-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID104831403
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name2-(2-amino-6-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)COc2c(N)cccc2F)CC1
InChIInChI=1S/C13H18FN3O2/c1-16-5-7-17(8-6-16)12(18)9-19-13-10(14)3-2-4-11(13)15/h2-4H,5-9,15H2,1H3
InChIKeyQQSXRKINYNRXTQ-UHFFFAOYSA-N
XLogP0.56
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-difluorophenoxy)-1-piperazin-1-ylethanone
CID 81268372
2-(4-amino-2,6-dibromophenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 43169638
3-amino-2-[2-(azepan-1-yl)-2-oxoethoxy]benzoic acid
CID 107077561
2-(2-amino-4-bromo-6-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 79844920
[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 4-amino-3-fluorobenzoate
CID 62681347
2-[3-fluoro-4-(1-hydroxyethyl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 107719544
3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 107689861
2-[3-(hydroxymethyl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 28561862
2-[2-fluoro-6-(methylaminomethyl)phenoxy]-1-morpholin-4-ylethanone
CID 115952550
2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 63368165
2-[2-(ethylaminomethyl)-6-fluorophenoxy]-1-piperidin-1-ylethanone
CID 115953353
3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde
CID 107689650

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2-amino-6-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone (CID 104831403) is 2-(2-amino-6-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2-amino-6-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2-amino-6-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)COc2c(N)cccc2F)CC1.
What is the InChIKey of 2-(2-amino-6-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is QQSXRKINYNRXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-16-5-7-17(8-6-16)12(18)9-19-13-10(14)3-2-4-11(13)15/h2-4H,5-9,15H2,1H3.
What are the key properties of 2-(2-amino-6-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone?
2-(2-amino-6-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 267.30 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 104831403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).