2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone

C11H11F6N3O3S — CID 162160425

IUPAC2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
SMILESO=C(N1CCN(c2nccs2)CC1)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C9H10F3N3OS.C2HF3O2/c10-9(11,12)7(16)14-2-4-15(5-3-14)8-13-1-6-17-8;3-2(4,5)1(6)7/h1,6H,2-5H2;(H,6,7)
InChIKeyZMKBRQACTCBTJT-UHFFFAOYSA-N
MW379.28 g/mol
LogP1.99
Rot. Bonds1

About 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone

2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 162160425) has the molecular formula C11H11F6N3O3S and a molecular weight of 379.28 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
PubChem CID162160425
Molecular FormulaC11H11F6N3O3S
Molecular Weight379.28 g/mol
Exact Mass379.04
IUPAC Name2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
SMILESO=C(N1CCN(c2nccs2)CC1)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C9H10F3N3OS.C2HF3O2/c10-9(11,12)7(16)14-2-4-15(5-3-14)8-13-1-6-17-8;3-2(4,5)1(6)7/h1,6H,2-5H2;(H,6,7)
InChIKeyZMKBRQACTCBTJT-UHFFFAOYSA-N
XLogP1.99
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone (CID 162160425) is 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone is O=C(N1CCN(c2nccs2)CC1)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone?
The InChIKey is ZMKBRQACTCBTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3OS.C2HF3O2/c10-9(11,12)7(16)14-2-4-15(5-3-14)8-13-1-6-17-8;3-2(4,5)1(6)7/h1,6H,2-5H2;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone?
2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 379.28 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 162160425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).