[(4-fluoropiperidin-4-yl)methylamino] 2,2,2-trifluoroacetate

C8H12F4N2O2 — CID 166758807

IUPAC[(4-fluoropiperidin-4-yl)methylamino] 2,2,2-trifluoroacetate
SMILESO=C(ONCC1(F)CCNCC1)C(F)(F)F
InChIInChI=1S/C8H12F4N2O2/c9-7(1-3-13-4-2-7)5-14-16-6(15)8(10,11)12/h13-14H,1-5H2
InChIKeyJGVYISQKWGDUQF-UHFFFAOYSA-N
MW244.19 g/mol
LogP0.69
Rot. Bonds3

About [(4-fluoropiperidin-4-yl)methylamino] 2,2,2-trifluoroacetate

[(4-fluoropiperidin-4-yl)methylamino] 2,2,2-trifluoroacetate (PubChem CID 166758807) has the molecular formula C8H12F4N2O2 and a molecular weight of 244.19 g/mol. Its IUPAC name is [(4-fluoropiperidin-4-yl)methylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(4-fluoropiperidin-4-yl)methylamino] 2,2,2-trifluoroacetate
PubChem CID166758807
Molecular FormulaC8H12F4N2O2
Molecular Weight244.19 g/mol
Exact Mass244.08
IUPAC Name[(4-fluoropiperidin-4-yl)methylamino] 2,2,2-trifluoroacetate
SMILESO=C(ONCC1(F)CCNCC1)C(F)(F)F
InChIInChI=1S/C8H12F4N2O2/c9-7(1-3-13-4-2-7)5-14-16-6(15)8(10,11)12/h13-14H,1-5H2
InChIKeyJGVYISQKWGDUQF-UHFFFAOYSA-N
XLogP0.69
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.19
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4-fluoropiperidin-4-yl)methylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [(4-fluoropiperidin-4-yl)methylamino] 2,2,2-trifluoroacetate (CID 166758807) is [(4-fluoropiperidin-4-yl)methylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(4-fluoropiperidin-4-yl)methylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [(4-fluoropiperidin-4-yl)methylamino] 2,2,2-trifluoroacetate is O=C(ONCC1(F)CCNCC1)C(F)(F)F.
What is the InChIKey of [(4-fluoropiperidin-4-yl)methylamino] 2,2,2-trifluoroacetate?
The InChIKey is JGVYISQKWGDUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F4N2O2/c9-7(1-3-13-4-2-7)5-14-16-6(15)8(10,11)12/h13-14H,1-5H2.
What are the key properties of [(4-fluoropiperidin-4-yl)methylamino] 2,2,2-trifluoroacetate?
[(4-fluoropiperidin-4-yl)methylamino] 2,2,2-trifluoroacetate has a molecular weight of 244.19 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-fluoropiperidin-4-yl)methylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 166758807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).