acetic acid;[1-(2-fluoro-4-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate

C14H16F4N2O4 — CID 66880902

IUPACacetic acid;[1-(2-fluoro-4-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESCC(=O)O.O=C(OC1CCN(c2ccnc(F)c2)CC1)C(F)(F)F
InChIInChI=1S/C12H12F4N2O2.C2H4O2/c13-10-7-8(1-4-17-10)18-5-2-9(3-6-18)20-11(19)12(14,15)16;1-2(3)4/h1,4,7,9H,2-3,5-6H2;1H3,(H,3,4)
InChIKeyFJHNQSIYDCFJBC-UHFFFAOYSA-N
MW352.28 g/mol
LogP2.39
Rot. Bonds2

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

acetic acid;[1-(2-fluoro-4-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 66880902) has the molecular formula C14H16F4N2O4 and a molecular weight of 352.28 g/mol. Its IUPAC name is acetic acid;[1-(2-fluoro-4-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameacetic acid;[1-(2-fluoro-4-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate
PubChem CID66880902
Molecular FormulaC14H16F4N2O4
Molecular Weight352.28 g/mol
Exact Mass352.10
IUPAC Nameacetic acid;[1-(2-fluoro-4-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESCC(=O)O.O=C(OC1CCN(c2ccnc(F)c2)CC1)C(F)(F)F
InChIInChI=1S/C12H12F4N2O2.C2H4O2/c13-10-7-8(1-4-17-10)18-5-2-9(3-6-18)20-11(19)12(14,15)16;1-2(3)4/h1,4,7,9H,2-3,5-6H2;1H3,(H,3,4)
InChIKeyFJHNQSIYDCFJBC-UHFFFAOYSA-N
XLogP2.39
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;[1-(2-fluoro-4-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of acetic acid;[1-(2-fluoro-4-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate (CID 66880902) is acetic acid;[1-(2-fluoro-4-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for acetic acid;[1-(2-fluoro-4-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for acetic acid;[1-(2-fluoro-4-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate is CC(=O)O.O=C(OC1CCN(c2ccnc(F)c2)CC1)C(F)(F)F.
What is the InChIKey of acetic acid;[1-(2-fluoro-4-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is FJHNQSIYDCFJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2O2.C2H4O2/c13-10-7-8(1-4-17-10)18-5-2-9(3-6-18)20-11(19)12(14,15)16;1-2(3)4/h1,4,7,9H,2-3,5-6H2;1H3,(H,3,4).
What are the key properties of acetic acid;[1-(2-fluoro-4-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate?
acetic acid;[1-(2-fluoro-4-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 352.28 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[1-(2-fluoro-4-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66880902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).