1-(4-fluorophenyl)-4-[methyl(2-methylsulfonylethyl)amino]butan-1-one

C14H20FNO3S — CID 79849841

IUPAC1-(4-fluorophenyl)-4-[methyl(2-methylsulfonylethyl)amino]butan-1-one
SMILESCN(CCCC(=O)c1ccc(F)cc1)CCS(C)(=O)=O
InChIInChI=1S/C14H20FNO3S/c1-16(10-11-20(2,18)19)9-3-4-14(17)12-5-7-13(15)8-6-12/h5-8H,3-4,9-11H2,1-2H3
InChIKeyIMHXLOXEHAVQRL-UHFFFAOYSA-N
MW301.38 g/mol
LogP1.76
Rot. Bonds8

About 1-(4-fluorophenyl)-4-[methyl(2-methylsulfonylethyl)amino]butan-1-one

1-(4-fluorophenyl)-4-[methyl(2-methylsulfonylethyl)amino]butan-1-one (PubChem CID 79849841) has the molecular formula C14H20FNO3S and a molecular weight of 301.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[methyl(2-methylsulfonylethyl)amino]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[methyl(2-methylsulfonylethyl)amino]butan-1-one
PubChem CID79849841
Molecular FormulaC14H20FNO3S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC Name1-(4-fluorophenyl)-4-[methyl(2-methylsulfonylethyl)amino]butan-1-one
SMILESCN(CCCC(=O)c1ccc(F)cc1)CCS(C)(=O)=O
InChIInChI=1S/C14H20FNO3S/c1-16(10-11-20(2,18)19)9-3-4-14(17)12-5-7-13(15)8-6-12/h5-8H,3-4,9-11H2,1-2H3
InChIKeyIMHXLOXEHAVQRL-UHFFFAOYSA-N
XLogP1.76
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-2-[methyl(2-methylsulfonylethyl)amino]ethanone
CID 79850839
1-(4-fluorophenyl)-4-[2-methoxyethyl(methyl)amino]butan-1-one
CID 61427319
1-(4-fluorophenyl)-4-[methyl(2-methylpropyl)amino]butan-1-one
CID 43792985
1-(4-fluorophenyl)-4-[methyl(2-phenylethyl)amino]butan-1-one
CID 129323215
1-(4-fluorophenyl)-4-[methyl(thiophen-2-ylmethyl)amino]butan-1-one
CID 60692557
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl-methylamino]propan-1-one
CID 60649629
1-[4-(dimethylamino)phenyl]-4-methylsulfonylbutan-1-one
CID 105084211
1,9-bis(4-fluorophenyl)nonane-1,9-dione
CID 68637188
2-[[4-(4-fluorophenyl)-4-oxobutyl]-methylamino]-N-propan-2-ylacetamide
CID 60696268
4-(dimethylamino)-1-[4-[4-(dimethylamino)butanoyl]phenyl]butan-1-one
CID 15284079
1-(4-fluorophenyl)-4-[methyl(pyridin-3-ylmethyl)amino]butan-1-one
CID 60692668
3-[2,2-difluoroethyl(methyl)amino]-1-(4-fluorophenyl)propan-1-one
CID 84597537

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[methyl(2-methylsulfonylethyl)amino]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[methyl(2-methylsulfonylethyl)amino]butan-1-one (CID 79849841) is 1-(4-fluorophenyl)-4-[methyl(2-methylsulfonylethyl)amino]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[methyl(2-methylsulfonylethyl)amino]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[methyl(2-methylsulfonylethyl)amino]butan-1-one is CN(CCCC(=O)c1ccc(F)cc1)CCS(C)(=O)=O.
What is the InChIKey of 1-(4-fluorophenyl)-4-[methyl(2-methylsulfonylethyl)amino]butan-1-one?
The InChIKey is IMHXLOXEHAVQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3S/c1-16(10-11-20(2,18)19)9-3-4-14(17)12-5-7-13(15)8-6-12/h5-8H,3-4,9-11H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-4-[methyl(2-methylsulfonylethyl)amino]butan-1-one?
1-(4-fluorophenyl)-4-[methyl(2-methylsulfonylethyl)amino]butan-1-one has a molecular weight of 301.38 g/mol, XLogP of 1.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[methyl(2-methylsulfonylethyl)amino]butan-1-one is sourced from PubChem (CID 79849841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).