3,3-dimethylpiperidin-4-one;2,2,2-trifluoroacetic acid

C9H14F3NO3 — CID 86007205

IUPAC3,3-dimethylpiperidin-4-one;2,2,2-trifluoroacetic acid
SMILESCC1(C)CNCCC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13NO.C2HF3O2/c1-7(2)5-8-4-3-6(7)9;3-2(4,5)1(6)7/h8H,3-5H2,1-2H3;(H,6,7)
InChIKeyWLEFGJJSAVVCGI-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.21
Rot. Bonds

About 3,3-dimethylpiperidin-4-one;2,2,2-trifluoroacetic acid

3,3-dimethylpiperidin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 86007205) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 3,3-dimethylpiperidin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,3-dimethylpiperidin-4-one;2,2,2-trifluoroacetic acid
PubChem CID86007205
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name3,3-dimethylpiperidin-4-one;2,2,2-trifluoroacetic acid
SMILESCC1(C)CNCCC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13NO.C2HF3O2/c1-7(2)5-8-4-3-6(7)9;3-2(4,5)1(6)7/h8H,3-5H2,1-2H3;(H,6,7)
InChIKeyWLEFGJJSAVVCGI-UHFFFAOYSA-N
XLogP1.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylpiperidin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,3-dimethylpiperidin-4-one;2,2,2-trifluoroacetic acid (CID 86007205) is 3,3-dimethylpiperidin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,3-dimethylpiperidin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,3-dimethylpiperidin-4-one;2,2,2-trifluoroacetic acid is CC1(C)CNCCC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 3,3-dimethylpiperidin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is WLEFGJJSAVVCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.C2HF3O2/c1-7(2)5-8-4-3-6(7)9;3-2(4,5)1(6)7/h8H,3-5H2,1-2H3;(H,6,7).
What are the key properties of 3,3-dimethylpiperidin-4-one;2,2,2-trifluoroacetic acid?
3,3-dimethylpiperidin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 241.21 g/mol, XLogP of 1.21, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylpiperidin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86007205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).