1-fluoropiperidin-1-ium;2,2,2-trifluoroacetate

C7H11F4NO2 — CID 87346227

IUPAC1-fluoropiperidin-1-ium;2,2,2-trifluoroacetate
SMILESF[NH+]1CCCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C5H10FN.C2HF3O2/c6-7-4-2-1-3-5-7;3-2(4,5)1(6)7/h1-5H2;(H,6,7)
InChIKeyCXXPZOHLIUWSNR-UHFFFAOYSA-N
MW217.16 g/mol
LogP-0.76
Rot. Bonds

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

1-fluoropiperidin-1-ium;2,2,2-trifluoroacetate (PubChem CID 87346227) has the molecular formula C7H11F4NO2 and a molecular weight of 217.16 g/mol. Its IUPAC name is 1-fluoropiperidin-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-fluoropiperidin-1-ium;2,2,2-trifluoroacetate
PubChem CID87346227
Molecular FormulaC7H11F4NO2
Molecular Weight217.16 g/mol
Exact Mass217.07
IUPAC Name1-fluoropiperidin-1-ium;2,2,2-trifluoroacetate
SMILESF[NH+]1CCCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C5H10FN.C2HF3O2/c6-7-4-2-1-3-5-7;3-2(4,5)1(6)7/h1-5H2;(H,6,7)
InChIKeyCXXPZOHLIUWSNR-UHFFFAOYSA-N
XLogP-0.76
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.16
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Piperidinium trifluoroacetate
CID 66865399
N-methylpiperidinium trifluoroacetate
CID 67268366
Piperidine;2,2,2-trifluoroacetic acid
CID 11983751
Piperidine;tris(2,2,2-trifluoroacetic acid)
CID 23001594
4,4-Difluoropiperidin-1-ium;acetate
CID 66968437
1-Ethylpiperidin-1-ium;2,2,2-trifluoroacetate
CID 67340395
1-Propylpiperidin-1-ium;2,2,2-trifluoroacetate
CID 67341134
Methyl 2,2,2-trifluoroacetate;piperidine
CID 67880955
2-Piperidin-1-ium-1-ylacetonitrile;2,2,2-trifluoroacetate
CID 89462003
Piperidine;bis(2,2,2-trifluoroacetic acid)
CID 89999759
Bis(1-fluoropiperidin-1-ium);bis(2,2,2-trifluoroacetate)
CID 140542243
Piperidine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 159390479

Frequently Asked Questions

What is the IUPAC name of 1-fluoropiperidin-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1-fluoropiperidin-1-ium;2,2,2-trifluoroacetate (CID 87346227) is 1-fluoropiperidin-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-fluoropiperidin-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1-fluoropiperidin-1-ium;2,2,2-trifluoroacetate is F[NH+]1CCCCC1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-fluoropiperidin-1-ium;2,2,2-trifluoroacetate?
The InChIKey is CXXPZOHLIUWSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10FN.C2HF3O2/c6-7-4-2-1-3-5-7;3-2(4,5)1(6)7/h1-5H2;(H,6,7).
What are the key properties of 1-fluoropiperidin-1-ium;2,2,2-trifluoroacetate?
1-fluoropiperidin-1-ium;2,2,2-trifluoroacetate has a molecular weight of 217.16 g/mol, XLogP of -0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoropiperidin-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87346227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).