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

C9H14F3NO3S — CID 116572938

IUPAC3-methylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one
SMILESCS(=O)(=O)CCC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C9H14F3NO3S/c1-17(15,16)5-2-7(14)8(9(10,11)12)3-4-13-6-8/h13H,2-6H2,1H3
InChIKeyKQXKNCCQMVHHHR-UHFFFAOYSA-N
MW273.28 g/mol
LogP0.53
Rot. Bonds4

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

3-methylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one (PubChem CID 116572938) has the molecular formula C9H14F3NO3S and a molecular weight of 273.28 g/mol. Its IUPAC name is 3-methylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one.

Molecular Properties

Compound Name3-methylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one
PubChem CID116572938
Molecular FormulaC9H14F3NO3S
Molecular Weight273.28 g/mol
Exact Mass273.06
IUPAC Name3-methylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one
SMILESCS(=O)(=O)CCC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C9H14F3NO3S/c1-17(15,16)5-2-7(14)8(9(10,11)12)3-4-13-6-8/h13H,2-6H2,1H3
InChIKeyKQXKNCCQMVHHHR-UHFFFAOYSA-N
XLogP0.53
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one?
The IUPAC name of 3-methylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one (CID 116572938) is 3-methylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one.
What is the SMILES notation for 3-methylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one?
The canonical SMILES for 3-methylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one is CS(=O)(=O)CCC(=O)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 3-methylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one?
The InChIKey is KQXKNCCQMVHHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3S/c1-17(15,16)5-2-7(14)8(9(10,11)12)3-4-13-6-8/h13H,2-6H2,1H3.
What are the key properties of 3-methylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one?
3-methylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one has a molecular weight of 273.28 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one is sourced from PubChem (CID 116572938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).