bis(1-fluoropiperidin-1-ium);bis(2,2,2-trifluoroacetate)

C14H22F8N2O4 — CID 140542243

IUPACbis(1-fluoropiperidin-1-ium);bis(2,2,2-trifluoroacetate)
SMILESF[NH+]1CCCCC1.F[NH+]1CCCCC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/2C5H10FN.2C2HF3O2/c2*6-7-4-2-1-3-5-7;2*3-2(4,5)1(6)7/h2*1-5H2;2*(H,6,7)
InChIKeyFPYPCYHEZHCBHR-UHFFFAOYSA-N
MW434.32 g/mol
LogP-1.52
Rot. Bonds

About bis(1-fluoropiperidin-1-ium);bis(2,2,2-trifluoroacetate)

bis(1-fluoropiperidin-1-ium);bis(2,2,2-trifluoroacetate) (PubChem CID 140542243) has the molecular formula C14H22F8N2O4 and a molecular weight of 434.32 g/mol. Its IUPAC name is bis(1-fluoropiperidin-1-ium);bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Namebis(1-fluoropiperidin-1-ium);bis(2,2,2-trifluoroacetate)
PubChem CID140542243
Molecular FormulaC14H22F8N2O4
Molecular Weight434.32 g/mol
Exact Mass434.15
IUPAC Namebis(1-fluoropiperidin-1-ium);bis(2,2,2-trifluoroacetate)
SMILESF[NH+]1CCCCC1.F[NH+]1CCCCC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/2C5H10FN.2C2HF3O2/c2*6-7-4-2-1-3-5-7;2*3-2(4,5)1(6)7/h2*1-5H2;2*(H,6,7)
InChIKeyFPYPCYHEZHCBHR-UHFFFAOYSA-N
XLogP-1.52
TPSA89.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 5-1.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-fluoropiperidin-1-ium);bis(2,2,2-trifluoroacetate)?
The IUPAC name of bis(1-fluoropiperidin-1-ium);bis(2,2,2-trifluoroacetate) (CID 140542243) is bis(1-fluoropiperidin-1-ium);bis(2,2,2-trifluoroacetate).
What is the SMILES notation for bis(1-fluoropiperidin-1-ium);bis(2,2,2-trifluoroacetate)?
The canonical SMILES for bis(1-fluoropiperidin-1-ium);bis(2,2,2-trifluoroacetate) is F[NH+]1CCCCC1.F[NH+]1CCCCC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of bis(1-fluoropiperidin-1-ium);bis(2,2,2-trifluoroacetate)?
The InChIKey is FPYPCYHEZHCBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H10FN.2C2HF3O2/c2*6-7-4-2-1-3-5-7;2*3-2(4,5)1(6)7/h2*1-5H2;2*(H,6,7).
What are the key properties of bis(1-fluoropiperidin-1-ium);bis(2,2,2-trifluoroacetate)?
bis(1-fluoropiperidin-1-ium);bis(2,2,2-trifluoroacetate) has a molecular weight of 434.32 g/mol, XLogP of -1.52, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-fluoropiperidin-1-ium);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 140542243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).