2-(2,4-difluorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone

C13H16F2N2O2 — CID 124694108

IUPAC2-(2,4-difluorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
SMILESC[C@H]1CN(C(=O)COc2ccc(F)cc2F)CCN1
InChIInChI=1S/C13H16F2N2O2/c1-9-7-17(5-4-16-9)13(18)8-19-12-3-2-10(14)6-11(12)15/h2-3,6,9,16H,4-5,7-8H2,1H3/t9-/m0/s1
InChIKeyBMQHAHXTFLGTCW-VIFPVBQESA-N
MW270.28 g/mol
LogP1.16
Rot. Bonds3

About 2-(2,4-difluorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone

2-(2,4-difluorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone (PubChem CID 124694108) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-(2,4-difluorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
PubChem CID124694108
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name2-(2,4-difluorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
SMILESC[C@H]1CN(C(=O)COc2ccc(F)cc2F)CCN1
InChIInChI=1S/C13H16F2N2O2/c1-9-7-17(5-4-16-9)13(18)8-19-12-3-2-10(14)6-11(12)15/h2-3,6,9,16H,4-5,7-8H2,1H3/t9-/m0/s1
InChIKeyBMQHAHXTFLGTCW-VIFPVBQESA-N
XLogP1.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2,4-difluorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,4-difluorophenoxy)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone
CID 124614028
[4-(2,4-difluorophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone
CID 119577253
2-(2-ethylphenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 124684295
2-(2-ethylphenoxy)-1-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 124620495
2-(2,4-difluorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119489358
1-(3-methylpiperazin-1-yl)-2-(2-phenylphenoxy)ethanone;hydrochloride
CID 119576784
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 119484445
2-(3-chloro-2-methylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone
CID 119580291
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
1-(2,4-difluorophenyl)-4-(3-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride
CID 119580039
2-(4-chlorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 81426221
2-(2,4-difluorophenoxy)-1-morpholin-4-ylethanone
CID 17190869

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2,4-difluorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone (CID 124694108) is 2-(2,4-difluorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-difluorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-difluorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone is C[C@H]1CN(C(=O)COc2ccc(F)cc2F)CCN1.
What is the InChIKey of 2-(2,4-difluorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone?
The InChIKey is BMQHAHXTFLGTCW-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16F2N2O2/c1-9-7-17(5-4-16-9)13(18)8-19-12-3-2-10(14)6-11(12)15/h2-3,6,9,16H,4-5,7-8H2,1H3/t9-/m0/s1.
What are the key properties of 2-(2,4-difluorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone?
2-(2,4-difluorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone has a molecular weight of 270.28 g/mol, XLogP of 1.16, 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-[(3S)-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 124694108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).