piperidine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

C9H11F6NO3 — CID 159390479

IUPACpiperidine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESC1CCNCC1.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H11N.C4F6O3/c1-2-4-6-5-3-1;5-3(6,7)1(11)13-2(12)4(8,9)10/h6H,1-5H2;
InChIKeyLMAWOZXAUUOBPC-UHFFFAOYSA-N
MW295.18 g/mol
LogP1.94
Rot. Bonds

About piperidine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

piperidine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (PubChem CID 159390479) has the molecular formula C9H11F6NO3 and a molecular weight of 295.18 g/mol. Its IUPAC name is piperidine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namepiperidine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
PubChem CID159390479
Molecular FormulaC9H11F6NO3
Molecular Weight295.18 g/mol
Exact Mass295.06
IUPAC Namepiperidine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESC1CCNCC1.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H11N.C4F6O3/c1-2-4-6-5-3-1;5-3(6,7)1(11)13-2(12)4(8,9)10/h6H,1-5H2;
InChIKeyLMAWOZXAUUOBPC-UHFFFAOYSA-N
XLogP1.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of piperidine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The IUPAC name of piperidine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (CID 159390479) is piperidine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for piperidine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The canonical SMILES for piperidine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is C1CCNCC1.O=C(OC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of piperidine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The InChIKey is LMAWOZXAUUOBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N.C4F6O3/c1-2-4-6-5-3-1;5-3(6,7)1(11)13-2(12)4(8,9)10/h6H,1-5H2;.
What are the key properties of piperidine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
piperidine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate has a molecular weight of 295.18 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperidine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 159390479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).