acetic acid;[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate

C13H15F4N3O4 — CID 66881242

IUPACacetic acid;[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESCC(=O)O.O=C(OC1CCN(c2ncc(F)cn2)CC1)C(F)(F)F
InChIInChI=1S/C11H11F4N3O2.C2H4O2/c12-7-5-16-10(17-6-7)18-3-1-8(2-4-18)20-9(19)11(13,14)15;1-2(3)4/h5-6,8H,1-4H2;1H3,(H,3,4)
InChIKeyCFJVXTOBKXLPDW-UHFFFAOYSA-N
MW353.27 g/mol
LogP1.78
Rot. Bonds2

About acetic acid;[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate

acetic acid;[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 66881242) has the molecular formula C13H15F4N3O4 and a molecular weight of 353.27 g/mol. Its IUPAC name is acetic acid;[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameacetic acid;[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate
PubChem CID66881242
Molecular FormulaC13H15F4N3O4
Molecular Weight353.27 g/mol
Exact Mass353.10
IUPAC Nameacetic acid;[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESCC(=O)O.O=C(OC1CCN(c2ncc(F)cn2)CC1)C(F)(F)F
InChIInChI=1S/C11H11F4N3O2.C2H4O2/c12-7-5-16-10(17-6-7)18-3-1-8(2-4-18)20-9(19)11(13,14)15;1-2(3)4/h5-6,8H,1-4H2;1H3,(H,3,4)
InChIKeyCFJVXTOBKXLPDW-UHFFFAOYSA-N
XLogP1.78
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of acetic acid;[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of acetic acid;[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate (CID 66881242) is acetic acid;[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for acetic acid;[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for acetic acid;[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate is CC(=O)O.O=C(OC1CCN(c2ncc(F)cn2)CC1)C(F)(F)F.
What is the InChIKey of acetic acid;[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is CFJVXTOBKXLPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4N3O2.C2H4O2/c12-7-5-16-10(17-6-7)18-3-1-8(2-4-18)20-9(19)11(13,14)15;1-2(3)4/h5-6,8H,1-4H2;1H3,(H,3,4).
What are the key properties of acetic acid;[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate?
acetic acid;[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 353.27 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66881242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).