1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]ethanone

C11H18F3NO3S — CID 83058081

IUPAC1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO3S/c1-9(16)10-3-6-15(7-4-10)19(17,18)8-2-5-11(12,13)14/h10H,2-8H2,1H3
InChIKeyRDMLBQRKLVVYLE-UHFFFAOYSA-N
MW301.33 g/mol
LogP1.96
Rot. Bonds5

About 1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]ethanone

1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]ethanone (PubChem CID 83058081) has the molecular formula C11H18F3NO3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]ethanone
PubChem CID83058081
Molecular FormulaC11H18F3NO3S
Molecular Weight301.33 g/mol
Exact Mass301.10
IUPAC Name1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO3S/c1-9(16)10-3-6-15(7-4-10)19(17,18)8-2-5-11(12,13)14/h10H,2-8H2,1H3
InChIKeyRDMLBQRKLVVYLE-UHFFFAOYSA-N
XLogP1.96
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]ethanone?
The IUPAC name of 1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]ethanone (CID 83058081) is 1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]ethanone?
The canonical SMILES for 1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]ethanone is CC(=O)C1CCN(S(=O)(=O)CCCC(F)(F)F)CC1.
What is the InChIKey of 1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]ethanone?
The InChIKey is RDMLBQRKLVVYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3S/c1-9(16)10-3-6-15(7-4-10)19(17,18)8-2-5-11(12,13)14/h10H,2-8H2,1H3.
What are the key properties of 1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]ethanone?
1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]ethanone has a molecular weight of 301.33 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 83058081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).