2-(3-chloro-5-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone

C13H16ClFN2O — CID 176516386

IUPAC2-(3-chloro-5-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone
SMILESCC1CN(C(=O)Cc2cc(F)cc(Cl)c2)CCN1
InChIInChI=1S/C13H16ClFN2O/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
InChIKeyNJFUTVGBCKLZII-UHFFFAOYSA-N
MW270.73 g/mol
LogP1.84
Rot. Bonds2

About 2-(3-chloro-5-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone

2-(3-chloro-5-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone (PubChem CID 176516386) has the molecular formula C13H16ClFN2O and a molecular weight of 270.73 g/mol. Its IUPAC name is 2-(3-chloro-5-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-chloro-5-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone
PubChem CID176516386
Molecular FormulaC13H16ClFN2O
Molecular Weight270.73 g/mol
Exact Mass270.09
IUPAC Name2-(3-chloro-5-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone
SMILESCC1CN(C(=O)Cc2cc(F)cc(Cl)c2)CCN1
InChIInChI=1S/C13H16ClFN2O/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
InChIKeyNJFUTVGBCKLZII-UHFFFAOYSA-N
XLogP1.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.73
LogP ≤ 51.84
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
2-(4-chlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 81428539
2-(2-chlorophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 65449559
2-(4-aminophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 122080587
1-[(3R)-3-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 81426431
2-(2-bromo-4-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 170456788
1-[(3R)-3-methylpiperazin-1-yl]-2-thiophen-3-ylethanone
CID 81427853
2-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119577033
2-(2-hydroxyphenyl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 81427817
(3,5-difluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576197
1-[(3S)-3-methylpiperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 125134639
(2-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428671

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-chloro-5-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone (CID 176516386) is 2-(3-chloro-5-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-chloro-5-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-chloro-5-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone is CC1CN(C(=O)Cc2cc(F)cc(Cl)c2)CCN1.
What is the InChIKey of 2-(3-chloro-5-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone?
The InChIKey is NJFUTVGBCKLZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O/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.
What are the key properties of 2-(3-chloro-5-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone?
2-(3-chloro-5-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone has a molecular weight of 270.73 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 176516386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).