2-(2,4-difluorophenoxy)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone

C14H18F2N2O2 — CID 124614028

IUPAC2-(2,4-difluorophenoxy)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone
SMILESC[C@H]1CN(C(=O)COc2ccc(F)cc2F)C[C@H](C)N1
InChIInChI=1S/C14H18F2N2O2/c1-9-6-18(7-10(2)17-9)14(19)8-20-13-4-3-11(15)5-12(13)16/h3-5,9-10,17H,6-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyFWGNGZADWNGSEE-UWVGGRQHSA-N
MW284.31 g/mol
LogP1.55
Rot. Bonds3

About 2-(2,4-difluorophenoxy)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone

2-(2,4-difluorophenoxy)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 124614028) has the molecular formula C14H18F2N2O2 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-(2,4-difluorophenoxy)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenoxy)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone
PubChem CID124614028
Molecular FormulaC14H18F2N2O2
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name2-(2,4-difluorophenoxy)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone
SMILESC[C@H]1CN(C(=O)COc2ccc(F)cc2F)C[C@H](C)N1
InChIInChI=1S/C14H18F2N2O2/c1-9-6-18(7-10(2)17-9)14(19)8-20-13-4-3-11(15)5-12(13)16/h3-5,9-10,17H,6-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyFWGNGZADWNGSEE-UWVGGRQHSA-N
XLogP1.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 124589814
2-(2,4-difluorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 124694108
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-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 124589394
2-(2,4-difluorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119489358
2-(2,4-difluorophenoxy)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 42891275
2-(2,4-difluorophenoxy)-1-morpholin-4-ylethanone
CID 17190869
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 119484445
2-(2,4-difluorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727182
(2R)-4-[2-(2,4-difluorophenoxy)acetyl]morpholine-2-carboxylic acid
CID 129366670
2-(2,4-difluorophenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119471074
[(3R,5R)-3,5-dimethylpiperazin-1-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 124590484

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenoxy)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2,4-difluorophenoxy)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone (CID 124614028) is 2-(2,4-difluorophenoxy)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-difluorophenoxy)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-difluorophenoxy)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone is C[C@H]1CN(C(=O)COc2ccc(F)cc2F)C[C@H](C)N1.
What is the InChIKey of 2-(2,4-difluorophenoxy)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is FWGNGZADWNGSEE-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H18F2N2O2/c1-9-6-18(7-10(2)17-9)14(19)8-20-13-4-3-11(15)5-12(13)16/h3-5,9-10,17H,6-8H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of 2-(2,4-difluorophenoxy)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone?
2-(2,4-difluorophenoxy)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 284.31 g/mol, XLogP of 1.55, 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,5S)-3,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 124614028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).