2-fluoro-1-pyrrolidin-1-yl-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone

C8H11F4NO5S2 — CID 58100554

IUPAC2-fluoro-1-pyrrolidin-1-yl-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone
SMILESO=C(C(F)S(=O)(=O)CS(=O)(=O)C(F)(F)F)N1CCCC1
InChIInChI=1S/C8H11F4NO5S2/c9-6(7(14)13-3-1-2-4-13)19(15,16)5-20(17,18)8(10,11)12/h6H,1-5H2
InChIKeyXGLKZYDNQVUVKC-UHFFFAOYSA-N
MW341.30 g/mol
LogP0.21
Rot. Bonds4

About 2-fluoro-1-pyrrolidin-1-yl-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone

2-fluoro-1-pyrrolidin-1-yl-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone (PubChem CID 58100554) has the molecular formula C8H11F4NO5S2 and a molecular weight of 341.30 g/mol. Its IUPAC name is 2-fluoro-1-pyrrolidin-1-yl-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone.

Molecular Properties

Compound Name2-fluoro-1-pyrrolidin-1-yl-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone
PubChem CID58100554
Molecular FormulaC8H11F4NO5S2
Molecular Weight341.30 g/mol
Exact Mass341.00
IUPAC Name2-fluoro-1-pyrrolidin-1-yl-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone
SMILESO=C(C(F)S(=O)(=O)CS(=O)(=O)C(F)(F)F)N1CCCC1
InChIInChI=1S/C8H11F4NO5S2/c9-6(7(14)13-3-1-2-4-13)19(15,16)5-20(17,18)8(10,11)12/h6H,1-5H2
InChIKeyXGLKZYDNQVUVKC-UHFFFAOYSA-N
XLogP0.21
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-pyrrolidin-1-yl-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone?
The IUPAC name of 2-fluoro-1-pyrrolidin-1-yl-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone (CID 58100554) is 2-fluoro-1-pyrrolidin-1-yl-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone.
What is the SMILES notation for 2-fluoro-1-pyrrolidin-1-yl-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone?
The canonical SMILES for 2-fluoro-1-pyrrolidin-1-yl-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone is O=C(C(F)S(=O)(=O)CS(=O)(=O)C(F)(F)F)N1CCCC1.
What is the InChIKey of 2-fluoro-1-pyrrolidin-1-yl-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone?
The InChIKey is XGLKZYDNQVUVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F4NO5S2/c9-6(7(14)13-3-1-2-4-13)19(15,16)5-20(17,18)8(10,11)12/h6H,1-5H2.
What are the key properties of 2-fluoro-1-pyrrolidin-1-yl-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone?
2-fluoro-1-pyrrolidin-1-yl-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone has a molecular weight of 341.30 g/mol, XLogP of 0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-pyrrolidin-1-yl-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone is sourced from PubChem (CID 58100554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).