4,4,4-trifluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one

C9H14F3NO3S — CID 90586991

IUPAC4,4,4-trifluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one
SMILESCS(=O)(=O)C1CCN(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C9H14F3NO3S/c1-17(15,16)7-3-5-13(6-7)8(14)2-4-9(10,11)12/h7H,2-6H2,1H3
InChIKeyQAQPDYQORUJKLT-UHFFFAOYSA-N
MW273.28 g/mol
LogP0.97
Rot. Bonds3

About 4,4,4-trifluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one

4,4,4-trifluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one (PubChem CID 90586991) has the molecular formula C9H14F3NO3S and a molecular weight of 273.28 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one
PubChem CID90586991
Molecular FormulaC9H14F3NO3S
Molecular Weight273.28 g/mol
Exact Mass273.06
IUPAC Name4,4,4-trifluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one
SMILESCS(=O)(=O)C1CCN(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C9H14F3NO3S/c1-17(15,16)7-3-5-13(6-7)8(14)2-4-9(10,11)12/h7H,2-6H2,1H3
InChIKeyQAQPDYQORUJKLT-UHFFFAOYSA-N
XLogP0.97
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-3-methylpiperidin-1-yl)-4,4,4-trifluorobutan-1-one
CID 114683535
2-cyclohexyl-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone
CID 90584553
methyl 1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylate
CID 79035901
3-(4-bromophenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 90586896
4,4,4-trifluoro-1-[4-(2-hydroxyethyl)piperidin-1-yl]butan-1-one
CID 121200615
4,4,4-trifluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one
CID 90591882
3-(4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 71805517
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 79410280
4,4,4-trifluoro-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119546844
3-(2,4-dichlorophenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 90586900
[3,5-bis(trifluoromethyl)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584672
N-cyclobutyl-N-[1-(4,4,4-trifluorobutanoyl)azepan-4-yl]acetamide
CID 128996332

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one (CID 90586991) is 4,4,4-trifluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one is CS(=O)(=O)C1CCN(C(=O)CCC(F)(F)F)C1.
What is the InChIKey of 4,4,4-trifluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one?
The InChIKey is QAQPDYQORUJKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3S/c1-17(15,16)7-3-5-13(6-7)8(14)2-4-9(10,11)12/h7H,2-6H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one?
4,4,4-trifluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one has a molecular weight of 273.28 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(3-methylsulfonylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 90586991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).