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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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).