N-(piperidin-1-ium-4-ylmethyl)acetamide;2,2,2-trifluoroacetate

C10H17F3N2O3 — CID 68875024

IUPACN-(piperidin-1-ium-4-ylmethyl)acetamide;2,2,2-trifluoroacetate
SMILESCC(=O)NCC1CC[NH2+]CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H16N2O.C2HF3O2/c1-7(11)10-6-8-2-4-9-5-3-8;3-2(4,5)1(6)7/h8-9H,2-6H2,1H3,(H,10,11);(H,6,7)
InChIKeyMDICESWEVCXDTK-UHFFFAOYSA-N
MW270.25 g/mol
LogP-1.61
Rot. Bonds2

About N-(piperidin-1-ium-4-ylmethyl)acetamide;2,2,2-trifluoroacetate

N-(piperidin-1-ium-4-ylmethyl)acetamide;2,2,2-trifluoroacetate (PubChem CID 68875024) has the molecular formula C10H17F3N2O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is N-(piperidin-1-ium-4-ylmethyl)acetamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-(piperidin-1-ium-4-ylmethyl)acetamide;2,2,2-trifluoroacetate
PubChem CID68875024
Molecular FormulaC10H17F3N2O3
Molecular Weight270.25 g/mol
Exact Mass270.12
IUPAC NameN-(piperidin-1-ium-4-ylmethyl)acetamide;2,2,2-trifluoroacetate
SMILESCC(=O)NCC1CC[NH2+]CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H16N2O.C2HF3O2/c1-7(11)10-6-8-2-4-9-5-3-8;3-2(4,5)1(6)7/h8-9H,2-6H2,1H3,(H,10,11);(H,6,7)
InChIKeyMDICESWEVCXDTK-UHFFFAOYSA-N
XLogP-1.61
TPSA85.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 5-1.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-Trifluoro-N-(piperidin-4-ylmethyl)acetamide
CID 17998885
Methyl 4-((2-oxo-2-((2,2,2-trifluoroethyl)amino)acetamido)methyl)piperidine-1-carboxylate
CID 49754869
2,2,2-trifluoro-N-[(4-methylpiperidin-1-ium-4-yl)methyl]acetamide
CID 21036996
2,2,2-trifluoro-N-[(4-methylpiperidin-4-yl)methyl]acetamide
CID 21036997
N-(1-tert-butoxycarbonylpiperidin-4-ylmethyl)trifluoroacetamide
CID 21994020
2,2,2-trifluoroacetate;2,2,2-trifluoro-N-(piperidin-1-ium-4-ylmethyl)acetamide
CID 22040242
2,2,2-Trifluoro-1-[4-[2-(methylamino)ethyl]piperidin-1-yl]ethanone;hydrochloride
CID 23297751
2,2,2-Trifluoro-1-[4-[2-(methylamino)ethyl]piperidin-1-yl]ethanone
CID 23297752
2,2,2-trifluoro-N-[2-(piperidin-4-yl)ethyl]acetamide
CID 28606319
Tert-butyl 3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
CID 45158812
tert-Butyl (3R)-3-[(2,2,2-trifluoroacetamido)methyl]piperidine-1-carboxylate
CID 45158814
tert-Butyl (3S)-3-[(2,2,2-trifluoroacetamido)methyl]piperidine-1-carboxylate
CID 51900807

Frequently Asked Questions

What is the IUPAC name of N-(piperidin-1-ium-4-ylmethyl)acetamide;2,2,2-trifluoroacetate?
The IUPAC name of N-(piperidin-1-ium-4-ylmethyl)acetamide;2,2,2-trifluoroacetate (CID 68875024) is N-(piperidin-1-ium-4-ylmethyl)acetamide;2,2,2-trifluoroacetate.
What is the SMILES notation for N-(piperidin-1-ium-4-ylmethyl)acetamide;2,2,2-trifluoroacetate?
The canonical SMILES for N-(piperidin-1-ium-4-ylmethyl)acetamide;2,2,2-trifluoroacetate is CC(=O)NCC1CC[NH2+]CC1.O=C([O-])C(F)(F)F.
What is the InChIKey of N-(piperidin-1-ium-4-ylmethyl)acetamide;2,2,2-trifluoroacetate?
The InChIKey is MDICESWEVCXDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O.C2HF3O2/c1-7(11)10-6-8-2-4-9-5-3-8;3-2(4,5)1(6)7/h8-9H,2-6H2,1H3,(H,10,11);(H,6,7).
What are the key properties of N-(piperidin-1-ium-4-ylmethyl)acetamide;2,2,2-trifluoroacetate?
N-(piperidin-1-ium-4-ylmethyl)acetamide;2,2,2-trifluoroacetate has a molecular weight of 270.25 g/mol, XLogP of -1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(piperidin-1-ium-4-ylmethyl)acetamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 68875024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).