2-(5-bromo-2,4-difluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone

C13H16BrF2N3O — CID 102853568

IUPAC2-(5-bromo-2,4-difluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CNc2cc(Br)c(F)cc2F)CC1
InChIInChI=1S/C13H16BrF2N3O/c1-18-2-4-19(5-3-18)13(20)8-17-12-6-9(14)10(15)7-11(12)16/h6-7,17H,2-5,8H2,1H3
InChIKeyNYKUGLDMIUOLLI-UHFFFAOYSA-N
MW348.19 g/mol
LogP1.91
Rot. Bonds3

About 2-(5-bromo-2,4-difluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone

2-(5-bromo-2,4-difluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 102853568) has the molecular formula C13H16BrF2N3O and a molecular weight of 348.19 g/mol. Its IUPAC name is 2-(5-bromo-2,4-difluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-2,4-difluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID102853568
Molecular FormulaC13H16BrF2N3O
Molecular Weight348.19 g/mol
Exact Mass347.04
IUPAC Name2-(5-bromo-2,4-difluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CNc2cc(Br)c(F)cc2F)CC1
InChIInChI=1S/C13H16BrF2N3O/c1-18-2-4-19(5-3-18)13(20)8-17-12-6-9(14)10(15)7-11(12)16/h6-7,17H,2-5,8H2,1H3
InChIKeyNYKUGLDMIUOLLI-UHFFFAOYSA-N
XLogP1.91
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-4-fluoro-2-methylanilino)-1-pyrrolidin-1-ylethanone
CID 103238734
1-(azepan-1-yl)-2-(5-bromo-4-fluoro-2-methylanilino)ethanone
CID 103238791
1-piperidin-1-yl-2-(2,4,5-trifluoroanilino)ethanone
CID 55118306
2-(2-amino-4-bromo-5-fluoroanilino)-1-pyrrolidin-1-ylethanone
CID 113405855
2-(3-fluoro-5-methylanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 79054916
2-(5-bromo-2,4-difluoroanilino)-N-butan-2-ylacetamide
CID 102847112
2-(2-chloro-5-fluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 107528417
2-(5-bromo-4-fluoro-2-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 116737296
2-fluoro-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzonitrile
CID 43580632
2-(2,6-dibromoanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 107599059
2-(5-bromo-2,4-difluoroanilino)-N-(3-methylbutan-2-yl)acetamide
CID 102847113
2-(4-fluoro-3-methylanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 55117982

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,4-difluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(5-bromo-2,4-difluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone (CID 102853568) is 2-(5-bromo-2,4-difluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(5-bromo-2,4-difluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(5-bromo-2,4-difluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CNc2cc(Br)c(F)cc2F)CC1.
What is the InChIKey of 2-(5-bromo-2,4-difluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is NYKUGLDMIUOLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2N3O/c1-18-2-4-19(5-3-18)13(20)8-17-12-6-9(14)10(15)7-11(12)16/h6-7,17H,2-5,8H2,1H3.
What are the key properties of 2-(5-bromo-2,4-difluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone?
2-(5-bromo-2,4-difluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 348.19 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,4-difluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 102853568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).