2-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]sulfanyl-1-phenylethanone

C16H18F3NO2S — CID 122132008

IUPAC2-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]sulfanyl-1-phenylethanone
SMILESO=C(CSCC(=O)N1CCCC(C(F)(F)F)C1)c1ccccc1
InChIInChI=1S/C16H18F3NO2S/c17-16(18,19)13-7-4-8-20(9-13)15(22)11-23-10-14(21)12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2
InChIKeyBWQQHJNKUYRASQ-UHFFFAOYSA-N
MW345.39 g/mol
LogP3.40
Rot. Bonds5

About 2-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]sulfanyl-1-phenylethanone

2-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]sulfanyl-1-phenylethanone (PubChem CID 122132008) has the molecular formula C16H18F3NO2S and a molecular weight of 345.39 g/mol. Its IUPAC name is 2-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]sulfanyl-1-phenylethanone
PubChem CID122132008
Molecular FormulaC16H18F3NO2S
Molecular Weight345.39 g/mol
Exact Mass345.10
IUPAC Name2-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]sulfanyl-1-phenylethanone
SMILESO=C(CSCC(=O)N1CCCC(C(F)(F)F)C1)c1ccccc1
InChIInChI=1S/C16H18F3NO2S/c17-16(18,19)13-7-4-8-20(9-13)15(22)11-23-10-14(21)12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2
InChIKeyBWQQHJNKUYRASQ-UHFFFAOYSA-N
XLogP3.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]sulfanyl-1-phenylethanone?
The IUPAC name of 2-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]sulfanyl-1-phenylethanone (CID 122132008) is 2-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]sulfanyl-1-phenylethanone?
The canonical SMILES for 2-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]sulfanyl-1-phenylethanone is O=C(CSCC(=O)N1CCCC(C(F)(F)F)C1)c1ccccc1.
What is the InChIKey of 2-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]sulfanyl-1-phenylethanone?
The InChIKey is BWQQHJNKUYRASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO2S/c17-16(18,19)13-7-4-8-20(9-13)15(22)11-23-10-14(21)12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2.
What are the key properties of 2-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]sulfanyl-1-phenylethanone?
2-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]sulfanyl-1-phenylethanone has a molecular weight of 345.39 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]sulfanyl-1-phenylethanone is sourced from PubChem (CID 122132008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).