2-piperidin-1-ium-1-ylacetonitrile;2,2,2-trifluoroacetate

C9H13F3N2O2 — CID 89462003

IUPAC2-piperidin-1-ium-1-ylacetonitrile;2,2,2-trifluoroacetate
SMILESN#CC[NH+]1CCCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H12N2.C2HF3O2/c8-4-7-9-5-2-1-3-6-9;3-2(4,5)1(6)7/h1-3,5-7H2;(H,6,7)
InChIKeyJRPHXQUCBUKIKZ-UHFFFAOYSA-N
MW238.21 g/mol
LogP-1.12
Rot. Bonds1

About 2-piperidin-1-ium-1-ylacetonitrile;2,2,2-trifluoroacetate

2-piperidin-1-ium-1-ylacetonitrile;2,2,2-trifluoroacetate (PubChem CID 89462003) has the molecular formula C9H13F3N2O2 and a molecular weight of 238.21 g/mol. Its IUPAC name is 2-piperidin-1-ium-1-ylacetonitrile;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-piperidin-1-ium-1-ylacetonitrile;2,2,2-trifluoroacetate
PubChem CID89462003
Molecular FormulaC9H13F3N2O2
Molecular Weight238.21 g/mol
Exact Mass238.09
IUPAC Name2-piperidin-1-ium-1-ylacetonitrile;2,2,2-trifluoroacetate
SMILESN#CC[NH+]1CCCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H12N2.C2HF3O2/c8-4-7-9-5-2-1-3-6-9;3-2(4,5)1(6)7/h1-3,5-7H2;(H,6,7)
InChIKeyJRPHXQUCBUKIKZ-UHFFFAOYSA-N
XLogP-1.12
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-1-ylacetonitrile;2,2,2-trifluoroacetate?
The IUPAC name of 2-piperidin-1-ium-1-ylacetonitrile;2,2,2-trifluoroacetate (CID 89462003) is 2-piperidin-1-ium-1-ylacetonitrile;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-piperidin-1-ium-1-ylacetonitrile;2,2,2-trifluoroacetate?
The canonical SMILES for 2-piperidin-1-ium-1-ylacetonitrile;2,2,2-trifluoroacetate is N#CC[NH+]1CCCCC1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-piperidin-1-ium-1-ylacetonitrile;2,2,2-trifluoroacetate?
The InChIKey is JRPHXQUCBUKIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.C2HF3O2/c8-4-7-9-5-2-1-3-6-9;3-2(4,5)1(6)7/h1-3,5-7H2;(H,6,7).
What are the key properties of 2-piperidin-1-ium-1-ylacetonitrile;2,2,2-trifluoroacetate?
2-piperidin-1-ium-1-ylacetonitrile;2,2,2-trifluoroacetate has a molecular weight of 238.21 g/mol, XLogP of -1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-1-ylacetonitrile;2,2,2-trifluoroacetate is sourced from PubChem (CID 89462003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).