2-(2-chloro-5-fluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone

C13H17ClFN3O — CID 107528417

IUPAC2-(2-chloro-5-fluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CNc2cc(F)ccc2Cl)CC1
InChIInChI=1S/C13H17ClFN3O/c1-17-4-6-18(7-5-17)13(19)9-16-12-8-10(15)2-3-11(12)14/h2-3,8,16H,4-7,9H2,1H3
InChIKeyNYJLUTIXIHYLMG-UHFFFAOYSA-N
MW285.75 g/mol
LogP1.66
Rot. Bonds3

About 2-(2-chloro-5-fluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone

2-(2-chloro-5-fluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 107528417) has the molecular formula C13H17ClFN3O and a molecular weight of 285.75 g/mol. Its IUPAC name is 2-(2-chloro-5-fluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-chloro-5-fluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID107528417
Molecular FormulaC13H17ClFN3O
Molecular Weight285.75 g/mol
Exact Mass285.10
IUPAC Name2-(2-chloro-5-fluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CNc2cc(F)ccc2Cl)CC1
InChIInChI=1S/C13H17ClFN3O/c1-17-4-6-18(7-5-17)13(19)9-16-12-8-10(15)2-3-11(12)14/h2-3,8,16H,4-7,9H2,1H3
InChIKeyNYJLUTIXIHYLMG-UHFFFAOYSA-N
XLogP1.66
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-3-fluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 61470206
2-(2,5-dichloroanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 109002270
2-(2,5-dichloroanilino)-1-piperidin-1-ylethanone
CID 28568208
2-(5-bromo-2,4-difluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 102853568
2-(4-chloro-3-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 107621589
2-(3,5-dichloroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28515284
2-(2-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone
CID 113319310
2-(3-fluoro-5-methylanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 79054916
2-(3-chloroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28580633
2-(2,4-difluoroanilino)-1-piperidin-1-ylethanone
CID 28582835
2-(2-ethylanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28583393
2-(2-iodoanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28878586

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-fluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2-chloro-5-fluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone (CID 107528417) is 2-(2-chloro-5-fluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2-chloro-5-fluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2-chloro-5-fluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CNc2cc(F)ccc2Cl)CC1.
What is the InChIKey of 2-(2-chloro-5-fluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is NYJLUTIXIHYLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3O/c1-17-4-6-18(7-5-17)13(19)9-16-12-8-10(15)2-3-11(12)14/h2-3,8,16H,4-7,9H2,1H3.
What are the key properties of 2-(2-chloro-5-fluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone?
2-(2-chloro-5-fluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 285.75 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-fluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 107528417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).