1-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one

C13H14F3NO3S — CID 79539023

IUPAC1-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCN1S(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C13H14F3NO3S/c1-8(18)5-10-3-2-4-17(10)21(19,20)13-11(15)6-9(14)7-12(13)16/h6-7,10H,2-5H2,1H3
InChIKeyQXRLPLMNBZUMQH-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.24
Rot. Bonds4

About 1-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one

1-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one (PubChem CID 79539023) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is 1-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
PubChem CID79539023
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name1-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCN1S(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C13H14F3NO3S/c1-8(18)5-10-3-2-4-17(10)21(19,20)13-11(15)6-9(14)7-12(13)16/h6-7,10H,2-5H2,1H3
InChIKeyQXRLPLMNBZUMQH-UHFFFAOYSA-N
XLogP2.24
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]acetic acid
CID 61372459
1-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546295
1-[1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79545883
N-methyl-1-[1-(2,4,6-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine
CID 63249919
[1-(2,4,6-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969331
1-[1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 105400230
[(2S)-1-(4-fluoro-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107328232
1-(2,4,6-trifluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 60971816
1-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546629
1-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546215
1-[1-(2,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546130
3-[1-(4-amino-2,6-difluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 62469509

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one?
The IUPAC name of 1-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one (CID 79539023) is 1-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one is CC(=O)CC1CCCN1S(=O)(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of 1-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one?
The InChIKey is QXRLPLMNBZUMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c1-8(18)5-10-3-2-4-17(10)21(19,20)13-11(15)6-9(14)7-12(13)16/h6-7,10H,2-5H2,1H3.
What are the key properties of 1-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one?
1-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one has a molecular weight of 321.32 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one is sourced from PubChem (CID 79539023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).