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

C13H23F3N2O2 — CID 95332916

IUPAC3,3,3-trifluoro-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]propan-1-one
SMILESCC(C)(C)[C@H](O)CN1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N2O2/c1-12(2,3)10(19)9-17-4-6-18(7-5-17)11(20)8-13(14,15)16/h10,19H,4-9H2,1-3H3/t10-/m1/s1
InChIKeyUYLHCCIJEPBIPZ-SNVBAGLBSA-N
MW296.33 g/mol
LogP1.49
Rot. Bonds3

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

3,3,3-trifluoro-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]propan-1-one (PubChem CID 95332916) has the molecular formula C13H23F3N2O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]propan-1-one
PubChem CID95332916
Molecular FormulaC13H23F3N2O2
Molecular Weight296.33 g/mol
Exact Mass296.17
IUPAC Name3,3,3-trifluoro-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]propan-1-one
SMILESCC(C)(C)[C@H](O)CN1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N2O2/c1-12(2,3)10(19)9-17-4-6-18(7-5-17)11(20)8-13(14,15)16/h10,19H,4-9H2,1-3H3/t10-/m1/s1
InChIKeyUYLHCCIJEPBIPZ-SNVBAGLBSA-N
XLogP1.49
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,3,3-trifluoro-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]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-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]propan-1-one (CID 95332916) is 3,3,3-trifluoro-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]propan-1-one is CC(C)(C)[C@H](O)CN1CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]propan-1-one?
The InChIKey is UYLHCCIJEPBIPZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H23F3N2O2/c1-12(2,3)10(19)9-17-4-6-18(7-5-17)11(20)8-13(14,15)16/h10,19H,4-9H2,1-3H3/t10-/m1/s1.
What are the key properties of 3,3,3-trifluoro-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]propan-1-one has a molecular weight of 296.33 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 95332916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).