2-piperidin-4-yl-1,3-thiazole-4-carbaldehyde;2,2,2-trifluoroacetic acid

C11H13F3N2O3S — CID 129239835

IUPAC2-piperidin-4-yl-1,3-thiazole-4-carbaldehyde;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=Cc1csc(C2CCNCC2)n1
InChIInChI=1S/C9H12N2OS.C2HF3O2/c12-5-8-6-13-9(11-8)7-1-3-10-4-2-7;3-2(4,5)1(6)7/h5-7,10H,1-4H2;(H,6,7)
InChIKeySJEYAFDLWBTQDY-UHFFFAOYSA-N
MW310.30 g/mol
LogP2.06
Rot. Bonds2

About 2-piperidin-4-yl-1,3-thiazole-4-carbaldehyde;2,2,2-trifluoroacetic acid

2-piperidin-4-yl-1,3-thiazole-4-carbaldehyde;2,2,2-trifluoroacetic acid (PubChem CID 129239835) has the molecular formula C11H13F3N2O3S and a molecular weight of 310.30 g/mol. Its IUPAC name is 2-piperidin-4-yl-1,3-thiazole-4-carbaldehyde;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-piperidin-4-yl-1,3-thiazole-4-carbaldehyde;2,2,2-trifluoroacetic acid
PubChem CID129239835
Molecular FormulaC11H13F3N2O3S
Molecular Weight310.30 g/mol
Exact Mass310.06
IUPAC Name2-piperidin-4-yl-1,3-thiazole-4-carbaldehyde;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=Cc1csc(C2CCNCC2)n1
InChIInChI=1S/C9H12N2OS.C2HF3O2/c12-5-8-6-13-9(11-8)7-1-3-10-4-2-7;3-2(4,5)1(6)7/h5-7,10H,1-4H2;(H,6,7)
InChIKeySJEYAFDLWBTQDY-UHFFFAOYSA-N
XLogP2.06
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-yl-1,3-thiazole-4-carbaldehyde;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-piperidin-4-yl-1,3-thiazole-4-carbaldehyde;2,2,2-trifluoroacetic acid (CID 129239835) is 2-piperidin-4-yl-1,3-thiazole-4-carbaldehyde;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-piperidin-4-yl-1,3-thiazole-4-carbaldehyde;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-piperidin-4-yl-1,3-thiazole-4-carbaldehyde;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=Cc1csc(C2CCNCC2)n1.
What is the InChIKey of 2-piperidin-4-yl-1,3-thiazole-4-carbaldehyde;2,2,2-trifluoroacetic acid?
The InChIKey is SJEYAFDLWBTQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS.C2HF3O2/c12-5-8-6-13-9(11-8)7-1-3-10-4-2-7;3-2(4,5)1(6)7/h5-7,10H,1-4H2;(H,6,7).
What are the key properties of 2-piperidin-4-yl-1,3-thiazole-4-carbaldehyde;2,2,2-trifluoroacetic acid?
2-piperidin-4-yl-1,3-thiazole-4-carbaldehyde;2,2,2-trifluoroacetic acid has a molecular weight of 310.30 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-yl-1,3-thiazole-4-carbaldehyde;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129239835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).