(2S)-2-methylpiperidin-4-one;2,2,2-trifluoroacetic acid

C8H12F3NO3 — CID 86811218

IUPAC(2S)-2-methylpiperidin-4-one;2,2,2-trifluoroacetic acid
SMILESC[C@H]1CC(=O)CCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO.C2HF3O2/c1-5-4-6(8)2-3-7-5;3-2(4,5)1(6)7/h5,7H,2-4H2,1H3;(H,6,7)/t5-;/m0./s1
InChIKeyQGYSTDMFHTYSAV-JEDNCBNOSA-N
MW227.18 g/mol
LogP0.96
Rot. Bonds

About (2S)-2-methylpiperidin-4-one;2,2,2-trifluoroacetic acid

(2S)-2-methylpiperidin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 86811218) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is (2S)-2-methylpiperidin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-methylpiperidin-4-one;2,2,2-trifluoroacetic acid
PubChem CID86811218
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name(2S)-2-methylpiperidin-4-one;2,2,2-trifluoroacetic acid
SMILESC[C@H]1CC(=O)CCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO.C2HF3O2/c1-5-4-6(8)2-3-7-5;3-2(4,5)1(6)7/h5,7H,2-4H2,1H3;(H,6,7)/t5-;/m0./s1
InChIKeyQGYSTDMFHTYSAV-JEDNCBNOSA-N
XLogP0.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-Piperidinone trifluoroacetate
CID 22285601
2-Methylpiperidin-3-one;2,2,2-trifluoroacetic acid
CID 69799979
(2S)-2-methylpiperidin-4-one; trifluoroacetic acid
CID 85795015
2,2,2-Trifluoroacetic acid;2-(trifluoromethyl)piperidin-4-one
CID 156084723
Ethane;2-ethylpiperidine;2,2,2-trifluoroacetic acid
CID 157165556
N-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 174559373
1-[(2S)-piperidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate
CID 10879276
1-(Piperidin-2-yl)ethan-1-one2,2,2-trifluoroacetate
CID 85766012
(2R)-2-methylpiperidin-4-one;2,2,2-trifluoroacetic acid
CID 133268514
(R)-6-Methylpiperidin-3-one 2,2,2-trifluoroacetate
CID 168443868
Piperidin-4-one-2,2,3,3,5,5,6,6-d8 2,2,2-trifluoroacetate
CID 172404463
2-Methyl-4-piperidinone acetate
CID 66684542

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methylpiperidin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-methylpiperidin-4-one;2,2,2-trifluoroacetic acid (CID 86811218) is (2S)-2-methylpiperidin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-methylpiperidin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-methylpiperidin-4-one;2,2,2-trifluoroacetic acid is C[C@H]1CC(=O)CCN1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-methylpiperidin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is QGYSTDMFHTYSAV-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H11NO.C2HF3O2/c1-5-4-6(8)2-3-7-5;3-2(4,5)1(6)7/h5,7H,2-4H2,1H3;(H,6,7)/t5-;/m0./s1.
What are the key properties of (2S)-2-methylpiperidin-4-one;2,2,2-trifluoroacetic acid?
(2S)-2-methylpiperidin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 227.18 g/mol, XLogP of 0.96, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methylpiperidin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86811218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).