2-(3,5-difluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone;hydrochloride

C13H17ClF2N2O — CID 176516377

IUPAC2-(3,5-difluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone;hydrochloride
SMILESC[C@H]1CN(C(=O)Cc2cc(F)cc(F)c2)CCN1.Cl
InChIInChI=1S/C13H16F2N2O.ClH/c1-9-8-17(3-2-16-9)13(18)6-10-4-11(14)7-12(15)5-10;/h4-5,7,9,16H,2-3,6,8H2,1H3;1H/t9-;/m0./s1
InChIKeyADILYHQPLMBOMZ-FVGYRXGTSA-N
MW290.74 g/mol
LogP1.75
Rot. Bonds2

About 2-(3,5-difluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone;hydrochloride

2-(3,5-difluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone;hydrochloride (PubChem CID 176516377) has the molecular formula C13H17ClF2N2O and a molecular weight of 290.74 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone;hydrochloride
PubChem CID176516377
Molecular FormulaC13H17ClF2N2O
Molecular Weight290.74 g/mol
Exact Mass290.10
IUPAC Name2-(3,5-difluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone;hydrochloride
SMILESC[C@H]1CN(C(=O)Cc2cc(F)cc(F)c2)CCN1.Cl
InChIInChI=1S/C13H16F2N2O.ClH/c1-9-8-17(3-2-16-9)13(18)6-10-4-11(14)7-12(15)5-10;/h4-5,7,9,16H,2-3,6,8H2,1H3;1H/t9-;/m0./s1
InChIKeyADILYHQPLMBOMZ-FVGYRXGTSA-N
XLogP1.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.74
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloro-5-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 176516386
(3,5-difluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576197
2-(2-bromo-4-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 170456788
2-(4-aminophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 122080587
2-(4-chlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 81428539
2-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119577033
1-[(3R)-3-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 81426431
1-[(3R)-3-methylpiperazin-1-yl]-2-thiophen-3-ylethanone
CID 81427853
1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3,5-difluorophenyl)ethanone
CID 146042425
1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone;hydrochloride
CID 119578582
2-(2-hydroxyphenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 81427817
1-[(3S)-3-methylpiperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 125134639

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(3,5-difluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone;hydrochloride (CID 176516377) is 2-(3,5-difluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(3,5-difluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(3,5-difluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone;hydrochloride is C[C@H]1CN(C(=O)Cc2cc(F)cc(F)c2)CCN1.Cl.
What is the InChIKey of 2-(3,5-difluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone;hydrochloride?
The InChIKey is ADILYHQPLMBOMZ-FVGYRXGTSA-N. The full InChI is InChI=1S/C13H16F2N2O.ClH/c1-9-8-17(3-2-16-9)13(18)6-10-4-11(14)7-12(15)5-10;/h4-5,7,9,16H,2-3,6,8H2,1H3;1H/t9-;/m0./s1.
What are the key properties of 2-(3,5-difluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone;hydrochloride?
2-(3,5-difluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone;hydrochloride has a molecular weight of 290.74 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 176516377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).