4-methyl-1-oxidopiperidin-1-ium;2,2,2-trifluoroacetic acid

C8H14F3NO3 — CID 87894399

IUPAC4-methyl-1-oxidopiperidin-1-ium;2,2,2-trifluoroacetic acid
SMILESCC1CC[NH+]([O-])CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H13NO.C2HF3O2/c1-6-2-4-7(8)5-3-6;3-2(4,5)1(6)7/h6-7H,2-5H2,1H3;(H,6,7)
InChIKeyZAWRNBTXAOPJHE-UHFFFAOYSA-N
MW229.20 g/mol
LogP0.43
Rot. Bonds

About 4-methyl-1-oxidopiperidin-1-ium;2,2,2-trifluoroacetic acid

4-methyl-1-oxidopiperidin-1-ium;2,2,2-trifluoroacetic acid (PubChem CID 87894399) has the molecular formula C8H14F3NO3 and a molecular weight of 229.20 g/mol. Its IUPAC name is 4-methyl-1-oxidopiperidin-1-ium;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methyl-1-oxidopiperidin-1-ium;2,2,2-trifluoroacetic acid
PubChem CID87894399
Molecular FormulaC8H14F3NO3
Molecular Weight229.20 g/mol
Exact Mass229.09
IUPAC Name4-methyl-1-oxidopiperidin-1-ium;2,2,2-trifluoroacetic acid
SMILESCC1CC[NH+]([O-])CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H13NO.C2HF3O2/c1-6-2-4-7(8)5-3-6;3-2(4,5)1(6)7/h6-7H,2-5H2,1H3;(H,6,7)
InChIKeyZAWRNBTXAOPJHE-UHFFFAOYSA-N
XLogP0.43
TPSA64.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-oxidopiperidin-1-ium;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methyl-1-oxidopiperidin-1-ium;2,2,2-trifluoroacetic acid (CID 87894399) is 4-methyl-1-oxidopiperidin-1-ium;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methyl-1-oxidopiperidin-1-ium;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methyl-1-oxidopiperidin-1-ium;2,2,2-trifluoroacetic acid is CC1CC[NH+]([O-])CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methyl-1-oxidopiperidin-1-ium;2,2,2-trifluoroacetic acid?
The InChIKey is ZAWRNBTXAOPJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO.C2HF3O2/c1-6-2-4-7(8)5-3-6;3-2(4,5)1(6)7/h6-7H,2-5H2,1H3;(H,6,7).
What are the key properties of 4-methyl-1-oxidopiperidin-1-ium;2,2,2-trifluoroacetic acid?
4-methyl-1-oxidopiperidin-1-ium;2,2,2-trifluoroacetic acid has a molecular weight of 229.20 g/mol, XLogP of 0.43, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-oxidopiperidin-1-ium;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87894399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).