piperidin-4-one;2,2,2-trifluoroacetic acid

C7H10F3NO3 — CID 22285601

IUPACpiperidin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCNCC1
InChIInChI=1S/C5H9NO.C2HF3O2/c7-5-1-3-6-4-2-5;3-2(4,5)1(6)7/h6H,1-4H2;(H,6,7)
InChIKeyPQEQSLWHCUMFRO-UHFFFAOYSA-N
MW213.15 g/mol
LogP0.57
Rot. Bonds

About piperidin-4-one;2,2,2-trifluoroacetic acid

piperidin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 22285601) has the molecular formula C7H10F3NO3 and a molecular weight of 213.15 g/mol. Its IUPAC name is piperidin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepiperidin-4-one;2,2,2-trifluoroacetic acid
PubChem CID22285601
Molecular FormulaC7H10F3NO3
Molecular Weight213.15 g/mol
Exact Mass213.06
IUPAC Namepiperidin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCNCC1
InChIInChI=1S/C5H9NO.C2HF3O2/c7-5-1-3-6-4-2-5;3-2(4,5)1(6)7/h6H,1-4H2;(H,6,7)
InChIKeyPQEQSLWHCUMFRO-UHFFFAOYSA-N
XLogP0.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Piperidinium trifluoroacetate
CID 66865399
Pyridine; 2,2,2-trifluoroacetate
CID 11983751
Piperidine;tris(2,2,2-trifluoroacetic acid)
CID 23001594
4,4-Difluoropiperidin-1-ium;acetate
CID 66968437
3,3-Difluoropiperidin-4-one hydrochloride
CID 72207601
3,3-Difluoro-4-piperidinone
CID 72207602
(2S)-2-methylpiperidin-4-one; trifluoroacetic acid
CID 85795015
3,3-Dimethylpiperidin-4-one;2,2,2-trifluoroacetic acid
CID 86007205
(S)-2-Methylpiperidin-4-one 2,2,2-trifluoroacetate
CID 86811218
Piperidine;bis(2,2,2-trifluoroacetic acid)
CID 89999759
3,3-Difluoro-4-piperidinone hydrochloride hydrate
CID 122197696
2,2,2-Trifluoroacetic acid;2-(trifluoromethyl)piperidin-4-one
CID 156084723

Frequently Asked Questions

What is the IUPAC name of piperidin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of piperidin-4-one;2,2,2-trifluoroacetic acid (CID 22285601) is piperidin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for piperidin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for piperidin-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCNCC1.
What is the InChIKey of piperidin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is PQEQSLWHCUMFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO.C2HF3O2/c7-5-1-3-6-4-2-5;3-2(4,5)1(6)7/h6H,1-4H2;(H,6,7).
What are the key properties of piperidin-4-one;2,2,2-trifluoroacetic acid?
piperidin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 213.15 g/mol, XLogP of 0.57, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22285601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).