[(2S)-1-(3,4,5-trifluorophenyl)piperazin-2-yl]methanol

C11H13F3N2O — CID 134489710

IUPAC[(2S)-1-(3,4,5-trifluorophenyl)piperazin-2-yl]methanol
SMILESOC[C@@H]1CNCCN1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H13F3N2O/c12-9-3-7(4-10(13)11(9)14)16-2-1-15-5-8(16)6-17/h3-4,8,15,17H,1-2,5-6H2/t8-/m0/s1
InChIKeyIAQGBGCEUAZAIN-QMMMGPOBSA-N
MW246.23 g/mol
LogP0.87
Rot. Bonds2

About [(2S)-1-(3,4,5-trifluorophenyl)piperazin-2-yl]methanol

[(2S)-1-(3,4,5-trifluorophenyl)piperazin-2-yl]methanol (PubChem CID 134489710) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is [(2S)-1-(3,4,5-trifluorophenyl)piperazin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-(3,4,5-trifluorophenyl)piperazin-2-yl]methanol
PubChem CID134489710
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name[(2S)-1-(3,4,5-trifluorophenyl)piperazin-2-yl]methanol
SMILESOC[C@@H]1CNCCN1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H13F3N2O/c12-9-3-7(4-10(13)11(9)14)16-2-1-15-5-8(16)6-17/h3-4,8,15,17H,1-2,5-6H2/t8-/m0/s1
InChIKeyIAQGBGCEUAZAIN-QMMMGPOBSA-N
XLogP0.87
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [(2S)-1-(3,4,5-trifluorophenyl)piperazin-2-yl]methanol 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 [(2S)-1-(3,4,5-trifluorophenyl)piperazin-2-yl]methanol?
The IUPAC name of [(2S)-1-(3,4,5-trifluorophenyl)piperazin-2-yl]methanol (CID 134489710) is [(2S)-1-(3,4,5-trifluorophenyl)piperazin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-(3,4,5-trifluorophenyl)piperazin-2-yl]methanol?
The canonical SMILES for [(2S)-1-(3,4,5-trifluorophenyl)piperazin-2-yl]methanol is OC[C@@H]1CNCCN1c1cc(F)c(F)c(F)c1.
What is the InChIKey of [(2S)-1-(3,4,5-trifluorophenyl)piperazin-2-yl]methanol?
The InChIKey is IAQGBGCEUAZAIN-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13F3N2O/c12-9-3-7(4-10(13)11(9)14)16-2-1-15-5-8(16)6-17/h3-4,8,15,17H,1-2,5-6H2/t8-/m0/s1.
What are the key properties of [(2S)-1-(3,4,5-trifluorophenyl)piperazin-2-yl]methanol?
[(2S)-1-(3,4,5-trifluorophenyl)piperazin-2-yl]methanol has a molecular weight of 246.23 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4,5-trifluorophenyl)piperazin-2-yl]methanol is sourced from PubChem (CID 134489710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).