2-(2-bromo-4-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride

C13H17BrClFN2O — CID 170456788

IUPAC2-(2-bromo-4-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
SMILESCC1CN(C(=O)Cc2ccc(F)cc2Br)CCN1.Cl
InChIInChI=1S/C13H16BrFN2O.ClH/c1-9-8-17(5-4-16-9)13(18)6-10-2-3-11(15)7-12(10)14;/h2-3,7,9,16H,4-6,8H2,1H3;1H
InChIKeyWFIKCZRYNIYROK-UHFFFAOYSA-N
MW351.65 g/mol
LogP2.37
Rot. Bonds2

About 2-(2-bromo-4-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride

2-(2-bromo-4-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride (PubChem CID 170456788) has the molecular formula C13H17BrClFN2O and a molecular weight of 351.65 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
PubChem CID170456788
Molecular FormulaC13H17BrClFN2O
Molecular Weight351.65 g/mol
Exact Mass350.02
IUPAC Name2-(2-bromo-4-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
SMILESCC1CN(C(=O)Cc2ccc(F)cc2Br)CCN1.Cl
InChIInChI=1S/C13H16BrFN2O.ClH/c1-9-8-17(5-4-16-9)13(18)6-10-2-3-11(15)7-12(10)14;/h2-3,7,9,16H,4-6,8H2,1H3;1H
InChIKeyWFIKCZRYNIYROK-UHFFFAOYSA-N
XLogP2.37
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.65
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,5-difluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone;hydrochloride
CID 176516377
1-(3-aminopyrrolidin-1-yl)-2-(2-bromo-4-fluorophenyl)ethanone;hydrochloride
CID 170456758
2-(4-bromo-2-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 176516337
1-(2,4-difluorophenyl)-4-(3-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride
CID 119580039
2-(2-hydroxyphenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 81427817
2-(2,4-difluorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 124694108
2-(2,5-dimethoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119578268
2-(3-chloro-5-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 176516386
2-(3-bromo-4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 84607778
2-(2-chlorophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 65449559
(5-fluoro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579929
methyl 1-[2-(2-bromo-4-fluorophenyl)acetyl]piperidine-4-carboxylate
CID 170456776

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-(2-bromo-4-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride (CID 170456788) is 2-(2-bromo-4-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-(2-bromo-4-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-(2-bromo-4-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride is CC1CN(C(=O)Cc2ccc(F)cc2Br)CCN1.Cl.
What is the InChIKey of 2-(2-bromo-4-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride?
The InChIKey is WFIKCZRYNIYROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O.ClH/c1-9-8-17(5-4-16-9)13(18)6-10-2-3-11(15)7-12(10)14;/h2-3,7,9,16H,4-6,8H2,1H3;1H.
What are the key properties of 2-(2-bromo-4-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride?
2-(2-bromo-4-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride has a molecular weight of 351.65 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 170456788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).