1-methylpiperidin-4-one;2,2,2-trifluoroacetic acid

C8H12F3NO3 — CID 155024120

IUPAC1-methylpiperidin-4-one;2,2,2-trifluoroacetic acid
SMILESCN1CCC(=O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO.C2HF3O2/c1-7-4-2-6(8)3-5-7;3-2(4,5)1(6)7/h2-5H2,1H3;(H,6,7)
InChIKeyKJKUXHHBQCMNJU-UHFFFAOYSA-N
MW227.18 g/mol
LogP0.91
Rot. Bonds

About 1-methylpiperidin-4-one;2,2,2-trifluoroacetic acid

1-methylpiperidin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155024120) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 1-methylpiperidin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methylpiperidin-4-one;2,2,2-trifluoroacetic acid
PubChem CID155024120
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name1-methylpiperidin-4-one;2,2,2-trifluoroacetic acid
SMILESCN1CCC(=O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO.C2HF3O2/c1-7-4-2-6(8)3-5-7;3-2(4,5)1(6)7/h2-5H2,1H3;(H,6,7)
InChIKeyKJKUXHHBQCMNJU-UHFFFAOYSA-N
XLogP0.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methylpiperidine;2,2,2-trifluoroacetic acid
CID 12593400
3-(2,2,3,3,4,4,5,5,6,6-Decafluoropiperidin-1-yl)propanoic acid
CID 19000296
1-Ethylpiperidine;2,2,2-trifluoroacetic acid
CID 22623625
4-(3,3-Difluoropiperidin-1-yl)butan-2-one
CID 58245670
4-(4,4-Difluoropiperidin-1-yl)butan-2-one
CID 59854534
3-(3-Fluoro-4-oxopiperidin-1-yl)-2,2-dimethylpropanoic acid
CID 68969903
3,3-Difluoro-4-oxopiperidine-1-carboxylic acid
CID 69672325
3-(4,4-Difluoro-piperidin-1-yl)-propionic acid
CID 83853591
1-Methylpiperidine;bis(2,2,2-trifluoroacetic acid)
CID 87331392
3-(3-Fluoropiperidin-1-yl)propanoic acid
CID 115014449
3-(4,4-Difluoropiperidin-1-yl)-2,2-dimethylpropionic acid
CID 116991215
1-Propylpiperidine;2,2,2-trifluoroacetic acid
CID 171923002

Frequently Asked Questions

What is the IUPAC name of 1-methylpiperidin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methylpiperidin-4-one;2,2,2-trifluoroacetic acid (CID 155024120) is 1-methylpiperidin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methylpiperidin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methylpiperidin-4-one;2,2,2-trifluoroacetic acid is CN1CCC(=O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methylpiperidin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is KJKUXHHBQCMNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO.C2HF3O2/c1-7-4-2-6(8)3-5-7;3-2(4,5)1(6)7/h2-5H2,1H3;(H,6,7).
What are the key properties of 1-methylpiperidin-4-one;2,2,2-trifluoroacetic acid?
1-methylpiperidin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 227.18 g/mol, XLogP of 0.91, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpiperidin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155024120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).