acetic acid;[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate

C11H14F3N3O4S — CID 66881287

IUPACacetic acid;[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESCC(=O)O.O=C(OC1CCN(c2nncs2)CC1)C(F)(F)F
InChIInChI=1S/C9H10F3N3O2S.C2H4O2/c10-9(11,12)7(16)17-6-1-3-15(4-2-6)8-14-13-5-18-8;1-2(3)4/h5-6H,1-4H2;1H3,(H,3,4)
InChIKeyDUOYGDHEWKZBNH-UHFFFAOYSA-N
MW341.31 g/mol
LogP1.70
Rot. Bonds2

About acetic acid;[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate

acetic acid;[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 66881287) has the molecular formula C11H14F3N3O4S and a molecular weight of 341.31 g/mol. Its IUPAC name is acetic acid;[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameacetic acid;[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate
PubChem CID66881287
Molecular FormulaC11H14F3N3O4S
Molecular Weight341.31 g/mol
Exact Mass341.07
IUPAC Nameacetic acid;[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESCC(=O)O.O=C(OC1CCN(c2nncs2)CC1)C(F)(F)F
InChIInChI=1S/C9H10F3N3O2S.C2H4O2/c10-9(11,12)7(16)17-6-1-3-15(4-2-6)8-14-13-5-18-8;1-2(3)4/h5-6H,1-4H2;1H3,(H,3,4)
InChIKeyDUOYGDHEWKZBNH-UHFFFAOYSA-N
XLogP1.70
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of acetic acid;[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of acetic acid;[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate (CID 66881287) is acetic acid;[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for acetic acid;[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for acetic acid;[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate is CC(=O)O.O=C(OC1CCN(c2nncs2)CC1)C(F)(F)F.
What is the InChIKey of acetic acid;[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is DUOYGDHEWKZBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2S.C2H4O2/c10-9(11,12)7(16)17-6-1-3-15(4-2-6)8-14-13-5-18-8;1-2(3)4/h5-6H,1-4H2;1H3,(H,3,4).
What are the key properties of acetic acid;[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate?
acetic acid;[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 341.31 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66881287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).