1,1-dimethylpiperidin-1-ium;2,2,2-trifluoroacetate

C9H16F3NO2 — CID 68947827

IUPAC1,1-dimethylpiperidin-1-ium;2,2,2-trifluoroacetate
SMILESC[N+]1(C)CCCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H16N.C2HF3O2/c1-8(2)6-4-3-5-7-8;3-2(4,5)1(6)7/h3-7H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyIWLWLVRNSOSFPM-UHFFFAOYSA-M
MW227.23 g/mol
LogP0.55
Rot. Bonds

About 1,1-dimethylpiperidin-1-ium;2,2,2-trifluoroacetate

1,1-dimethylpiperidin-1-ium;2,2,2-trifluoroacetate (PubChem CID 68947827) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is 1,1-dimethylpiperidin-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1,1-dimethylpiperidin-1-ium;2,2,2-trifluoroacetate
PubChem CID68947827
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name1,1-dimethylpiperidin-1-ium;2,2,2-trifluoroacetate
SMILESC[N+]1(C)CCCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H16N.C2HF3O2/c1-8(2)6-4-3-5-7-8;3-2(4,5)1(6)7/h3-7H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyIWLWLVRNSOSFPM-UHFFFAOYSA-M
XLogP0.55
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethylpiperidin-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1,1-dimethylpiperidin-1-ium;2,2,2-trifluoroacetate (CID 68947827) is 1,1-dimethylpiperidin-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1,1-dimethylpiperidin-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1,1-dimethylpiperidin-1-ium;2,2,2-trifluoroacetate is C[N+]1(C)CCCCC1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1,1-dimethylpiperidin-1-ium;2,2,2-trifluoroacetate?
The InChIKey is IWLWLVRNSOSFPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16N.C2HF3O2/c1-8(2)6-4-3-5-7-8;3-2(4,5)1(6)7/h3-7H2,1-2H3;(H,6,7)/q+1;/p-1.
What are the key properties of 1,1-dimethylpiperidin-1-ium;2,2,2-trifluoroacetate?
1,1-dimethylpiperidin-1-ium;2,2,2-trifluoroacetate has a molecular weight of 227.23 g/mol, XLogP of 0.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylpiperidin-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 68947827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).