2-(2,4-difluorophenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride

C13H17ClF2N2O2 — CID 119471074

IUPAC2-(2,4-difluorophenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
SMILESCC1CNCCN1C(=O)COc1ccc(F)cc1F.Cl
InChIInChI=1S/C13H16F2N2O2.ClH/c1-9-7-16-4-5-17(9)13(18)8-19-12-3-2-10(14)6-11(12)15;/h2-3,6,9,16H,4-5,7-8H2,1H3;1H
InChIKeyCRFSQQBZTAIGHI-UHFFFAOYSA-N
MW306.74 g/mol
LogP1.59
Rot. Bonds3

About 2-(2,4-difluorophenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride

2-(2,4-difluorophenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride (PubChem CID 119471074) has the molecular formula C13H17ClF2N2O2 and a molecular weight of 306.74 g/mol. Its IUPAC name is 2-(2,4-difluorophenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(2,4-difluorophenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
PubChem CID119471074
Molecular FormulaC13H17ClF2N2O2
Molecular Weight306.74 g/mol
Exact Mass306.09
IUPAC Name2-(2,4-difluorophenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
SMILESCC1CNCCN1C(=O)COc1ccc(F)cc1F.Cl
InChIInChI=1S/C13H16F2N2O2.ClH/c1-9-7-16-4-5-17(9)13(18)8-19-12-3-2-10(14)6-11(12)15;/h2-3,6,9,16H,4-5,7-8H2,1H3;1H
InChIKeyCRFSQQBZTAIGHI-UHFFFAOYSA-N
XLogP1.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.74
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methoxyphenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119469956
2-(2,4-dimethylphenoxy)-1-(2-methylpiperazin-1-yl)ethanone
CID 119472369
2-(2-chlorophenoxy)-1-(2-methylpiperazin-1-yl)ethanone
CID 119471869
2-(2,5-dimethylphenoxy)-1-(2-methylpiperazin-1-yl)ethanone
CID 119472337
1-(2-methylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone;hydrochloride
CID 119471386
2-(3-fluoro-4-nitrophenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119472145
2-(2,4-difluorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 124694108
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-difluorophenoxy)ethanone;hydrochloride
CID 120657748
2-(2,4-difluorophenoxy)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 42891275
2-(3-fluoro-4-nitrophenoxy)-1-(2-methylpiperazin-1-yl)ethanone
CID 119472146
1-(2-methylpiperazin-1-yl)-2-(4-propoxyphenoxy)ethanone;hydrochloride
CID 119470131
2-(2,4-difluorophenoxy)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone
CID 124614028

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-(2,4-difluorophenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride (CID 119471074) is 2-(2,4-difluorophenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-(2,4-difluorophenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-(2,4-difluorophenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride is CC1CNCCN1C(=O)COc1ccc(F)cc1F.Cl.
What is the InChIKey of 2-(2,4-difluorophenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride?
The InChIKey is CRFSQQBZTAIGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2.ClH/c1-9-7-16-4-5-17(9)13(18)8-19-12-3-2-10(14)6-11(12)15;/h2-3,6,9,16H,4-5,7-8H2,1H3;1H.
What are the key properties of 2-(2,4-difluorophenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride?
2-(2,4-difluorophenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride has a molecular weight of 306.74 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 119471074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).