acetic acid;(1-pyrimidin-2-ylpiperidin-4-yl) 2,2,2-trifluoroacetate

C13H16F3N3O4 — CID 66879900

IUPACacetic acid;(1-pyrimidin-2-ylpiperidin-4-yl) 2,2,2-trifluoroacetate
SMILESCC(=O)O.O=C(OC1CCN(c2ncccn2)CC1)C(F)(F)F
InChIInChI=1S/C11H12F3N3O2.C2H4O2/c12-11(13,14)9(18)19-8-2-6-17(7-3-8)10-15-4-1-5-16-10;1-2(3)4/h1,4-5,8H,2-3,6-7H2;1H3,(H,3,4)
InChIKeyWOHCBJOTNQTXLD-UHFFFAOYSA-N
MW335.28 g/mol
LogP1.64
Rot. Bonds2

About acetic acid;(1-pyrimidin-2-ylpiperidin-4-yl) 2,2,2-trifluoroacetate

acetic acid;(1-pyrimidin-2-ylpiperidin-4-yl) 2,2,2-trifluoroacetate (PubChem CID 66879900) has the molecular formula C13H16F3N3O4 and a molecular weight of 335.28 g/mol. Its IUPAC name is acetic acid;(1-pyrimidin-2-ylpiperidin-4-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameacetic acid;(1-pyrimidin-2-ylpiperidin-4-yl) 2,2,2-trifluoroacetate
PubChem CID66879900
Molecular FormulaC13H16F3N3O4
Molecular Weight335.28 g/mol
Exact Mass335.11
IUPAC Nameacetic acid;(1-pyrimidin-2-ylpiperidin-4-yl) 2,2,2-trifluoroacetate
SMILESCC(=O)O.O=C(OC1CCN(c2ncccn2)CC1)C(F)(F)F
InChIInChI=1S/C11H12F3N3O2.C2H4O2/c12-11(13,14)9(18)19-8-2-6-17(7-3-8)10-15-4-1-5-16-10;1-2(3)4/h1,4-5,8H,2-3,6-7H2;1H3,(H,3,4)
InChIKeyWOHCBJOTNQTXLD-UHFFFAOYSA-N
XLogP1.64
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(1-pyrimidin-2-ylpiperidin-4-yl) 2,2,2-trifluoroacetate?
The IUPAC name of acetic acid;(1-pyrimidin-2-ylpiperidin-4-yl) 2,2,2-trifluoroacetate (CID 66879900) is acetic acid;(1-pyrimidin-2-ylpiperidin-4-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for acetic acid;(1-pyrimidin-2-ylpiperidin-4-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for acetic acid;(1-pyrimidin-2-ylpiperidin-4-yl) 2,2,2-trifluoroacetate is CC(=O)O.O=C(OC1CCN(c2ncccn2)CC1)C(F)(F)F.
What is the InChIKey of acetic acid;(1-pyrimidin-2-ylpiperidin-4-yl) 2,2,2-trifluoroacetate?
The InChIKey is WOHCBJOTNQTXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2.C2H4O2/c12-11(13,14)9(18)19-8-2-6-17(7-3-8)10-15-4-1-5-16-10;1-2(3)4/h1,4-5,8H,2-3,6-7H2;1H3,(H,3,4).
What are the key properties of acetic acid;(1-pyrimidin-2-ylpiperidin-4-yl) 2,2,2-trifluoroacetate?
acetic acid;(1-pyrimidin-2-ylpiperidin-4-yl) 2,2,2-trifluoroacetate has a molecular weight of 335.28 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(1-pyrimidin-2-ylpiperidin-4-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 66879900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).