1-[(2S)-piperidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate

C9H14F3NO3 — CID 10879276

IUPAC1-[(2S)-piperidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate
SMILESCC(=O)[C@@H]1CCCC[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H13NO.C2HF3O2/c1-6(9)7-4-2-3-5-8-7;3-2(4,5)1(6)7/h7-8H,2-5H2,1H3;(H,6,7)/t7-;/m0./s1
InChIKeyLGHQCEFENUUORE-FJXQXJEOSA-N
MW241.21 g/mol
LogP-1.01
Rot. Bonds1

About 1-[(2S)-piperidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate

1-[(2S)-piperidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate (PubChem CID 10879276) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 1-[(2S)-piperidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[(2S)-piperidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate
PubChem CID10879276
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name1-[(2S)-piperidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate
SMILESCC(=O)[C@@H]1CCCC[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H13NO.C2HF3O2/c1-6(9)7-4-2-3-5-8-7;3-2(4,5)1(6)7/h7-8H,2-5H2,1H3;(H,6,7)/t7-;/m0./s1
InChIKeyLGHQCEFENUUORE-FJXQXJEOSA-N
XLogP-1.01
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-piperidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate?
The IUPAC name of 1-[(2S)-piperidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate (CID 10879276) is 1-[(2S)-piperidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[(2S)-piperidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate?
The canonical SMILES for 1-[(2S)-piperidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate is CC(=O)[C@@H]1CCCC[NH2+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-[(2S)-piperidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate?
The InChIKey is LGHQCEFENUUORE-FJXQXJEOSA-N. The full InChI is InChI=1S/C7H13NO.C2HF3O2/c1-6(9)7-4-2-3-5-8-7;3-2(4,5)1(6)7/h7-8H,2-5H2,1H3;(H,6,7)/t7-;/m0./s1.
What are the key properties of 1-[(2S)-piperidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate?
1-[(2S)-piperidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate has a molecular weight of 241.21 g/mol, XLogP of -1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-piperidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate is sourced from PubChem (CID 10879276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).