1-[4-[2-(benzenesulfinyl)ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone

C15H18F3NO2S — CID 18342563

IUPAC1-[4-[2-(benzenesulfinyl)ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC(CCS(=O)c2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C15H18F3NO2S/c16-15(17,18)14(20)19-9-6-12(7-10-19)8-11-22(21)13-4-2-1-3-5-13/h1-5,12H,6-11H2
InChIKeyOSTKHYOJMKKUHU-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.99
Rot. Bonds4

About 1-[4-[2-(benzenesulfinyl)ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[2-(benzenesulfinyl)ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 18342563) has the molecular formula C15H18F3NO2S and a molecular weight of 333.38 g/mol. Its IUPAC name is 1-[4-[2-(benzenesulfinyl)ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[2-(benzenesulfinyl)ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID18342563
Molecular FormulaC15H18F3NO2S
Molecular Weight333.38 g/mol
Exact Mass333.10
IUPAC Name1-[4-[2-(benzenesulfinyl)ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC(CCS(=O)c2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C15H18F3NO2S/c16-15(17,18)14(20)19-9-6-12(7-10-19)8-11-22(21)13-4-2-1-3-5-13/h1-5,12H,6-11H2
InChIKeyOSTKHYOJMKKUHU-UHFFFAOYSA-N
XLogP2.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(benzenesulfinyl)ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[2-(benzenesulfinyl)ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 18342563) is 1-[4-[2-(benzenesulfinyl)ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[2-(benzenesulfinyl)ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[2-(benzenesulfinyl)ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCC(CCS(=O)c2ccccc2)CC1)C(F)(F)F.
What is the InChIKey of 1-[4-[2-(benzenesulfinyl)ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is OSTKHYOJMKKUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2S/c16-15(17,18)14(20)19-9-6-12(7-10-19)8-11-22(21)13-4-2-1-3-5-13/h1-5,12H,6-11H2.
What are the key properties of 1-[4-[2-(benzenesulfinyl)ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[2-(benzenesulfinyl)ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 333.38 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(benzenesulfinyl)ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 18342563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).