1-(3,4-difluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone

C13H16F2N2O — CID 116920019

IUPAC1-(3,4-difluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone
SMILESCN1CCNC(CC(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H16F2N2O/c1-17-5-4-16-10(8-17)7-13(18)9-2-3-11(14)12(15)6-9/h2-3,6,10,16H,4-5,7-8H2,1H3
InChIKeyLCILWRPTLLBYFN-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.44
Rot. Bonds3

About 1-(3,4-difluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone

1-(3,4-difluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone (PubChem CID 116920019) has the molecular formula C13H16F2N2O and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone
PubChem CID116920019
Molecular FormulaC13H16F2N2O
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name1-(3,4-difluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone
SMILESCN1CCNC(CC(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H16F2N2O/c1-17-5-4-16-10(8-17)7-13(18)9-2-3-11(14)12(15)6-9/h2-3,6,10,16H,4-5,7-8H2,1H3
InChIKeyLCILWRPTLLBYFN-UHFFFAOYSA-N
XLogP1.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylpiperazin-2-yl)-1-phenylethanone
CID 116919993
1-(5-bromo-2-fluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone
CID 116920030
2-(4-methylpiperazin-2-yl)-1-pyridin-3-ylethanone
CID 116920038
2-(4-methylpiperazin-2-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 116920016
3,4-difluoro-N-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline
CID 115238616
5-chloro-2-fluoro-N-[2-(4-methylpiperazin-2-yl)ethyl]benzamide
CID 117044847
(3,4-difluorophenyl)-[3-(2-methylpropyl)piperazin-1-yl]methanone
CID 82249342
N-[(4-fluoro-3-methylphenyl)methyl]-1-(4-methylpiperazin-2-yl)methanamine
CID 115238653
4-fluoro-3-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline
CID 115238533
3-[2-(3,4-difluorophenyl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione
CID 60624816
(3,4-difluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571214
2-chloro-5-fluoro-4-methyl-N-[2-(4-methylpiperazin-2-yl)ethyl]benzamide
CID 117044920

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone?
The IUPAC name of 1-(3,4-difluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone (CID 116920019) is 1-(3,4-difluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone is CN1CCNC(CC(=O)c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone?
The InChIKey is LCILWRPTLLBYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O/c1-17-5-4-16-10(8-17)7-13(18)9-2-3-11(14)12(15)6-9/h2-3,6,10,16H,4-5,7-8H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone?
1-(3,4-difluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone has a molecular weight of 254.28 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone is sourced from PubChem (CID 116920019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).