1-(4-acetylpiperazin-1-yl)-2-(3,4-difluoroanilino)ethanone

C14H17F2N3O2 — CID 108996222

IUPAC1-(4-acetylpiperazin-1-yl)-2-(3,4-difluoroanilino)ethanone
SMILESCC(=O)N1CCN(C(=O)CNc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C14H17F2N3O2/c1-10(20)18-4-6-19(7-5-18)14(21)9-17-11-2-3-12(15)13(16)8-11/h2-3,8,17H,4-7,9H2,1H3
InChIKeyLMRJERIXMJNWIY-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.07
Rot. Bonds3

About 1-(4-acetylpiperazin-1-yl)-2-(3,4-difluoroanilino)ethanone

1-(4-acetylpiperazin-1-yl)-2-(3,4-difluoroanilino)ethanone (PubChem CID 108996222) has the molecular formula C14H17F2N3O2 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-(3,4-difluoroanilino)ethanone.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-(3,4-difluoroanilino)ethanone
PubChem CID108996222
Molecular FormulaC14H17F2N3O2
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-(3,4-difluoroanilino)ethanone
SMILESCC(=O)N1CCN(C(=O)CNc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C14H17F2N3O2/c1-10(20)18-4-6-19(7-5-18)14(21)9-17-11-2-3-12(15)13(16)8-11/h2-3,8,17H,4-7,9H2,1H3
InChIKeyLMRJERIXMJNWIY-UHFFFAOYSA-N
XLogP1.07
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluoro-3-methylanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 55117982
1-(4-acetylpiperazin-1-yl)-2-(3-chloroanilino)ethanone
CID 108996168
2-(4-chloro-3-fluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 61470206
1-(4-acetylpiperazin-1-yl)-2-[4-(trifluoromethyl)anilino]ethanone
CID 108996185
N-[5-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-2-methylphenyl]acetamide
CID 60536365
2-(3-chloro-4-fluoroanilino)-1-(4-ethylpiperazin-1-yl)ethanone
CID 108995634
1-(4-acetylpiperazin-1-yl)-2-(3,5-dimethylanilino)ethanone
CID 108996155
1-(4-acetylpiperazin-1-yl)-2-[4-(dimethylamino)anilino]ethanone
CID 108996192
2-(3-chloro-4-fluoroanilino)-1-piperidin-1-ylethanone
CID 39369835
2-fluoro-5-[(2-oxo-2-piperidin-1-ylethyl)amino]benzamide
CID 47063963
2-(3-bromo-4-fluoroanilino)-1-morpholin-4-ylethanone
CID 113242520
(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-(3,4-difluorophenyl)propanamide
CID 9276460

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-(3,4-difluoroanilino)ethanone?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-(3,4-difluoroanilino)ethanone (CID 108996222) is 1-(4-acetylpiperazin-1-yl)-2-(3,4-difluoroanilino)ethanone.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-(3,4-difluoroanilino)ethanone?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-(3,4-difluoroanilino)ethanone is CC(=O)N1CCN(C(=O)CNc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-(3,4-difluoroanilino)ethanone?
The InChIKey is LMRJERIXMJNWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O2/c1-10(20)18-4-6-19(7-5-18)14(21)9-17-11-2-3-12(15)13(16)8-11/h2-3,8,17H,4-7,9H2,1H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-(3,4-difluoroanilino)ethanone?
1-(4-acetylpiperazin-1-yl)-2-(3,4-difluoroanilino)ethanone has a molecular weight of 297.31 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-(3,4-difluoroanilino)ethanone is sourced from PubChem (CID 108996222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).