2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one

C10H16F3NO3S — CID 138024987

IUPAC2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C)(C(=O)N1CCC(C(F)(F)F)C1)S(C)(=O)=O
InChIInChI=1S/C10H16F3NO3S/c1-9(2,18(3,16)17)8(15)14-5-4-7(6-14)10(11,12)13/h7H,4-6H2,1-3H3
InChIKeyILCJCOZBCHVTTN-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.22
Rot. Bonds2

About 2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one

2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 138024987) has the molecular formula C10H16F3NO3S and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID138024987
Molecular FormulaC10H16F3NO3S
Molecular Weight287.30 g/mol
Exact Mass287.08
IUPAC Name2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C)(C(=O)N1CCC(C(F)(F)F)C1)S(C)(=O)=O
InChIInChI=1S/C10H16F3NO3S/c1-9(2,18(3,16)17)8(15)14-5-4-7(6-14)10(11,12)13/h7H,4-6H2,1-3H3
InChIKeyILCJCOZBCHVTTN-UHFFFAOYSA-N
XLogP1.22
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(2,2-Difluoroethyl)azetidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one
CID 136548828
2-cyclopentylsulfonyl-1-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 164642748
N-(2,2-dimethylpropyl)-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide
CID 56826276
N-(2-methylpropyl)-3-methylsulfonyl-N-(2,2,2-trifluoroethyl)propanamide
CID 78882937
N-butyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolane-3-carboxamide
CID 78883754
N-butyl-2-(2-methylpropylsulfonyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 78883989
N-butyl-3-methylsulfonyl-N-(2,2,2-trifluoroethyl)propanamide
CID 78883992
N-ethyl-3-(2-methylpropylsulfonyl)-N-(2,2,2-trifluoroethyl)propanamide
CID 78888652
[1-(2,2,2-Trifluoroacetyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 83671411
4,4,4-Trifluoro-1-(3-(methylsulfonyl)pyrrolidin-1-yl)butan-1-one
CID 90586991
2,2,3,3,4,4,4-Heptafluoro-1-(3-(methylsulfonyl)pyrrolidin-1-yl)butan-1-one
CID 90586997
2,2,2-Trifluoro-1-(3-(methylsulfonyl)pyrrolidin-1-yl)ethanone
CID 90587013

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one (CID 138024987) is 2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one is CC(C)(C(=O)N1CCC(C(F)(F)F)C1)S(C)(=O)=O.
What is the InChIKey of 2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is ILCJCOZBCHVTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3S/c1-9(2,18(3,16)17)8(15)14-5-4-7(6-14)10(11,12)13/h7H,4-6H2,1-3H3.
What are the key properties of 2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one?
2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 287.30 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 138024987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).