3,3,3-trifluoro-2-hydroxy-1-[4-(1-sulfanylethyl)piperazin-1-yl]propan-1-one

C9H15F3N2O2S — CID 138603784

IUPAC3,3,3-trifluoro-2-hydroxy-1-[4-(1-sulfanylethyl)piperazin-1-yl]propan-1-one
SMILESCC(S)N1CCN(C(=O)C(O)C(F)(F)F)CC1
InChIInChI=1S/C9H15F3N2O2S/c1-6(17)13-2-4-14(5-3-13)8(16)7(15)9(10,11)12/h6-7,15,17H,2-5H2,1H3
InChIKeyHZABPRXERLPWTQ-UHFFFAOYSA-N
MW272.29 g/mol
LogP0.33
Rot. Bonds2

About 3,3,3-trifluoro-2-hydroxy-1-[4-(1-sulfanylethyl)piperazin-1-yl]propan-1-one

3,3,3-trifluoro-2-hydroxy-1-[4-(1-sulfanylethyl)piperazin-1-yl]propan-1-one (PubChem CID 138603784) has the molecular formula C9H15F3N2O2S and a molecular weight of 272.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hydroxy-1-[4-(1-sulfanylethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-2-hydroxy-1-[4-(1-sulfanylethyl)piperazin-1-yl]propan-1-one
PubChem CID138603784
Molecular FormulaC9H15F3N2O2S
Molecular Weight272.29 g/mol
Exact Mass272.08
IUPAC Name3,3,3-trifluoro-2-hydroxy-1-[4-(1-sulfanylethyl)piperazin-1-yl]propan-1-one
SMILESCC(S)N1CCN(C(=O)C(O)C(F)(F)F)CC1
InChIInChI=1S/C9H15F3N2O2S/c1-6(17)13-2-4-14(5-3-13)8(16)7(15)9(10,11)12/h6-7,15,17H,2-5H2,1H3
InChIKeyHZABPRXERLPWTQ-UHFFFAOYSA-N
XLogP0.33
TPSA43.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3,3,3-trifluoro-2-hydroxy-1-[4-(1-sulfanylethyl)piperazin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-hydroxy-1-[4-(1-sulfanylethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-2-hydroxy-1-[4-(1-sulfanylethyl)piperazin-1-yl]propan-1-one (CID 138603784) is 3,3,3-trifluoro-2-hydroxy-1-[4-(1-sulfanylethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-2-hydroxy-1-[4-(1-sulfanylethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-2-hydroxy-1-[4-(1-sulfanylethyl)piperazin-1-yl]propan-1-one is CC(S)N1CCN(C(=O)C(O)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-2-hydroxy-1-[4-(1-sulfanylethyl)piperazin-1-yl]propan-1-one?
The InChIKey is HZABPRXERLPWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O2S/c1-6(17)13-2-4-14(5-3-13)8(16)7(15)9(10,11)12/h6-7,15,17H,2-5H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-hydroxy-1-[4-(1-sulfanylethyl)piperazin-1-yl]propan-1-one?
3,3,3-trifluoro-2-hydroxy-1-[4-(1-sulfanylethyl)piperazin-1-yl]propan-1-one has a molecular weight of 272.29 g/mol, XLogP of 0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-hydroxy-1-[4-(1-sulfanylethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 138603784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).