4,4,4-trifluoro-1-(4-methylsulfonylpiperidin-1-yl)butan-1-one

C10H16F3NO3S — CID 90586500

IUPAC4,4,4-trifluoro-1-(4-methylsulfonylpiperidin-1-yl)butan-1-one
SMILESCS(=O)(=O)C1CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C10H16F3NO3S/c1-18(16,17)8-3-6-14(7-4-8)9(15)2-5-10(11,12)13/h8H,2-7H2,1H3
InChIKeyQCPZNWVUYCTKNA-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.36
Rot. Bonds3

About 4,4,4-trifluoro-1-(4-methylsulfonylpiperidin-1-yl)butan-1-one

4,4,4-trifluoro-1-(4-methylsulfonylpiperidin-1-yl)butan-1-one (PubChem CID 90586500) has the molecular formula C10H16F3NO3S and a molecular weight of 287.30 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(4-methylsulfonylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(4-methylsulfonylpiperidin-1-yl)butan-1-one
PubChem CID90586500
Molecular FormulaC10H16F3NO3S
Molecular Weight287.30 g/mol
Exact Mass287.08
IUPAC Name4,4,4-trifluoro-1-(4-methylsulfonylpiperidin-1-yl)butan-1-one
SMILESCS(=O)(=O)C1CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C10H16F3NO3S/c1-18(16,17)8-3-6-14(7-4-8)9(15)2-5-10(11,12)13/h8H,2-7H2,1H3
InChIKeyQCPZNWVUYCTKNA-UHFFFAOYSA-N
XLogP1.36
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(4-methylsulfonylpiperidin-1-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(4-methylsulfonylpiperidin-1-yl)butan-1-one (CID 90586500) is 4,4,4-trifluoro-1-(4-methylsulfonylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(4-methylsulfonylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(4-methylsulfonylpiperidin-1-yl)butan-1-one is CS(=O)(=O)C1CCN(C(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-(4-methylsulfonylpiperidin-1-yl)butan-1-one?
The InChIKey is QCPZNWVUYCTKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3S/c1-18(16,17)8-3-6-14(7-4-8)9(15)2-5-10(11,12)13/h8H,2-7H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(4-methylsulfonylpiperidin-1-yl)butan-1-one?
4,4,4-trifluoro-1-(4-methylsulfonylpiperidin-1-yl)butan-1-one has a molecular weight of 287.30 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(4-methylsulfonylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 90586500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).