(piperidin-4-ylamino) 2,2,2-trifluoroacetate

C7H11F3N2O2 — CID 91529738

IUPAC(piperidin-4-ylamino) 2,2,2-trifluoroacetate
SMILESO=C(ONC1CCNCC1)C(F)(F)F
InChIInChI=1S/C7H11F3N2O2/c8-7(9,10)6(13)14-12-5-1-3-11-4-2-5/h5,11-12H,1-4H2
InChIKeyQFJPNQWRKVNFQS-UHFFFAOYSA-N
MW212.17 g/mol
LogP0.35
Rot. Bonds2

About (piperidin-4-ylamino) 2,2,2-trifluoroacetate

(piperidin-4-ylamino) 2,2,2-trifluoroacetate (PubChem CID 91529738) has the molecular formula C7H11F3N2O2 and a molecular weight of 212.17 g/mol. Its IUPAC name is (piperidin-4-ylamino) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(piperidin-4-ylamino) 2,2,2-trifluoroacetate
PubChem CID91529738
Molecular FormulaC7H11F3N2O2
Molecular Weight212.17 g/mol
Exact Mass212.08
IUPAC Name(piperidin-4-ylamino) 2,2,2-trifluoroacetate
SMILESO=C(ONC1CCNCC1)C(F)(F)F
InChIInChI=1S/C7H11F3N2O2/c8-7(9,10)6(13)14-12-5-1-3-11-4-2-5/h5,11-12H,1-4H2
InChIKeyQFJPNQWRKVNFQS-UHFFFAOYSA-N
XLogP0.35
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 50.35
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 (piperidin-4-ylamino) 2,2,2-trifluoroacetate?
The IUPAC name of (piperidin-4-ylamino) 2,2,2-trifluoroacetate (CID 91529738) is (piperidin-4-ylamino) 2,2,2-trifluoroacetate.
What is the SMILES notation for (piperidin-4-ylamino) 2,2,2-trifluoroacetate?
The canonical SMILES for (piperidin-4-ylamino) 2,2,2-trifluoroacetate is O=C(ONC1CCNCC1)C(F)(F)F.
What is the InChIKey of (piperidin-4-ylamino) 2,2,2-trifluoroacetate?
The InChIKey is QFJPNQWRKVNFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O2/c8-7(9,10)6(13)14-12-5-1-3-11-4-2-5/h5,11-12H,1-4H2.
What are the key properties of (piperidin-4-ylamino) 2,2,2-trifluoroacetate?
(piperidin-4-ylamino) 2,2,2-trifluoroacetate has a molecular weight of 212.17 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (piperidin-4-ylamino) 2,2,2-trifluoroacetate is sourced from PubChem (CID 91529738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).