1-[4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one

C17H23FN2O2 — CID 110366424

IUPAC1-[4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(CC(=O)c2ccc(F)c(C)c2)CC1
InChIInChI=1S/C17H23FN2O2/c1-3-4-17(22)20-9-7-19(8-10-20)12-16(21)14-5-6-15(18)13(2)11-14/h5-6,11H,3-4,7-10,12H2,1-2H3
InChIKeyRASIPYGGAMRYFB-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.26
Rot. Bonds5

About 1-[4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one

1-[4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one (PubChem CID 110366424) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is 1-[4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one
PubChem CID110366424
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Name1-[4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(CC(=O)c2ccc(F)c(C)c2)CC1
InChIInChI=1S/C17H23FN2O2/c1-3-4-17(22)20-9-7-19(8-10-20)12-16(21)14-5-6-15(18)13(2)11-14/h5-6,11H,3-4,7-10,12H2,1-2H3
InChIKeyRASIPYGGAMRYFB-UHFFFAOYSA-N
XLogP2.26
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione
CID 82116552
1-[4-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one
CID 110366640
2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-(4-fluoro-3-methylphenyl)ethanone
CID 110366432
1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one
CID 110359021
benzyl 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 110366473
2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 56825777
2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid
CID 63209941
1-[4-[2-(3,4-dimethylphenyl)-2-oxoethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 110366529
1-[4-(2-fluoro-4-propanoylphenyl)piperazin-1-yl]butan-1-one
CID 673155
2-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-fluoro-3-methylphenyl)ethanone
CID 110366487
1-(4-fluoro-3-methylphenyl)pentan-1-one
CID 62619864
1-(4-fluoro-3-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82050231

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one (CID 110366424) is 1-[4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(CC(=O)c2ccc(F)c(C)c2)CC1.
What is the InChIKey of 1-[4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one?
The InChIKey is RASIPYGGAMRYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O2/c1-3-4-17(22)20-9-7-19(8-10-20)12-16(21)14-5-6-15(18)13(2)11-14/h5-6,11H,3-4,7-10,12H2,1-2H3.
What are the key properties of 1-[4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one?
1-[4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one has a molecular weight of 306.38 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 110366424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).