1-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]ethanone

C10H16F3NO3S — CID 162558863

IUPAC1-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(S(=O)(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C10H16F3NO3S/c1-8(15)9-2-5-14(6-3-9)18(16,17)7-4-10(11,12)13/h9H,2-7H2,1H3
InChIKeyWHKQIWJDCMREJB-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.57
Rot. Bonds4

About 1-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]ethanone

1-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]ethanone (PubChem CID 162558863) has the molecular formula C10H16F3NO3S and a molecular weight of 287.30 g/mol. Its IUPAC name is 1-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]ethanone
PubChem CID162558863
Molecular FormulaC10H16F3NO3S
Molecular Weight287.30 g/mol
Exact Mass287.08
IUPAC Name1-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(S(=O)(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C10H16F3NO3S/c1-8(15)9-2-5-14(6-3-9)18(16,17)7-4-10(11,12)13/h9H,2-7H2,1H3
InChIKeyWHKQIWJDCMREJB-UHFFFAOYSA-N
XLogP1.57
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]ethanone?
The IUPAC name of 1-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]ethanone (CID 162558863) is 1-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]ethanone?
The canonical SMILES for 1-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]ethanone is CC(=O)C1CCN(S(=O)(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 1-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]ethanone?
The InChIKey is WHKQIWJDCMREJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3S/c1-8(15)9-2-5-14(6-3-9)18(16,17)7-4-10(11,12)13/h9H,2-7H2,1H3.
What are the key properties of 1-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]ethanone?
1-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]ethanone has a molecular weight of 287.30 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 162558863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).