2,2,2-trifluoro-1-(4-phenylsulfanylpiperidin-1-yl)ethanone

C13H14F3NOS — CID 18538691

IUPAC2,2,2-trifluoro-1-(4-phenylsulfanylpiperidin-1-yl)ethanone
SMILESO=C(N1CCC(Sc2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C13H14F3NOS/c14-13(15,16)12(18)17-8-6-11(7-9-17)19-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyDJONNVCYEPNJHW-UHFFFAOYSA-N
MW289.32 g/mol
LogP3.33
Rot. Bonds2

About 2,2,2-trifluoro-1-(4-phenylsulfanylpiperidin-1-yl)ethanone

2,2,2-trifluoro-1-(4-phenylsulfanylpiperidin-1-yl)ethanone (PubChem CID 18538691) has the molecular formula C13H14F3NOS and a molecular weight of 289.32 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(4-phenylsulfanylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(4-phenylsulfanylpiperidin-1-yl)ethanone
PubChem CID18538691
Molecular FormulaC13H14F3NOS
Molecular Weight289.32 g/mol
Exact Mass289.07
IUPAC Name2,2,2-trifluoro-1-(4-phenylsulfanylpiperidin-1-yl)ethanone
SMILESO=C(N1CCC(Sc2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C13H14F3NOS/c14-13(15,16)12(18)17-8-6-11(7-9-17)19-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyDJONNVCYEPNJHW-UHFFFAOYSA-N
XLogP3.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(4-phenylsulfanylpiperidin-1-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(4-phenylsulfanylpiperidin-1-yl)ethanone (CID 18538691) is 2,2,2-trifluoro-1-(4-phenylsulfanylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(4-phenylsulfanylpiperidin-1-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(4-phenylsulfanylpiperidin-1-yl)ethanone is O=C(N1CCC(Sc2ccccc2)CC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(4-phenylsulfanylpiperidin-1-yl)ethanone?
The InChIKey is DJONNVCYEPNJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NOS/c14-13(15,16)12(18)17-8-6-11(7-9-17)19-10-4-2-1-3-5-10/h1-5,11H,6-9H2.
What are the key properties of 2,2,2-trifluoro-1-(4-phenylsulfanylpiperidin-1-yl)ethanone?
2,2,2-trifluoro-1-(4-phenylsulfanylpiperidin-1-yl)ethanone has a molecular weight of 289.32 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(4-phenylsulfanylpiperidin-1-yl)ethanone is sourced from PubChem (CID 18538691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).