(2S)-2-piperazin-1-yl-2-(2,3,6-trifluorophenyl)ethanol

C12H15F3N2O — CID 171173617

IUPAC(2S)-2-piperazin-1-yl-2-(2,3,6-trifluorophenyl)ethanol
SMILESOC[C@H](c1c(F)ccc(F)c1F)N1CCNCC1
InChIInChI=1S/C12H15F3N2O/c13-8-1-2-9(14)12(15)11(8)10(7-18)17-5-3-16-4-6-17/h1-2,10,16,18H,3-7H2/t10-/m1/s1
InChIKeyAUIDZCCGKJMSAN-SNVBAGLBSA-N
MW260.26 g/mol
LogP1.04
Rot. Bonds3

About (2S)-2-piperazin-1-yl-2-(2,3,6-trifluorophenyl)ethanol

(2S)-2-piperazin-1-yl-2-(2,3,6-trifluorophenyl)ethanol (PubChem CID 171173617) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is (2S)-2-piperazin-1-yl-2-(2,3,6-trifluorophenyl)ethanol.

Molecular Properties

Compound Name(2S)-2-piperazin-1-yl-2-(2,3,6-trifluorophenyl)ethanol
PubChem CID171173617
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name(2S)-2-piperazin-1-yl-2-(2,3,6-trifluorophenyl)ethanol
SMILESOC[C@H](c1c(F)ccc(F)c1F)N1CCNCC1
InChIInChI=1S/C12H15F3N2O/c13-8-1-2-9(14)12(15)11(8)10(7-18)17-5-3-16-4-6-17/h1-2,10,16,18H,3-7H2/t10-/m1/s1
InChIKeyAUIDZCCGKJMSAN-SNVBAGLBSA-N
XLogP1.04
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (2S)-2-piperazin-1-yl-2-(2,3,6-trifluorophenyl)ethanol with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-(3-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol
CID 171173640
(2R)-2-(2,6-difluorophenyl)-2-piperazin-1-ylethanol
CID 171174339
1-[(1R)-2-fluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171277668
1-[(1S)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine
CID 171164693
1-[(1R)-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171290288
1-[(1R)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;hydrochloride
CID 171170090
1-[(1R)-3,3,3-trifluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171303664
(2R)-2-piperazin-1-yl-2-(2,4,6-trifluorophenyl)ethanol;hydrochloride
CID 171174411
(3R)-3-(3-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171173643
(3S)-3-(3-chloro-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174588
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2-fluoroethyl]piperazine
CID 171182025
(2S)-2-(4-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171173708

Frequently Asked Questions

What is the IUPAC name of (2S)-2-piperazin-1-yl-2-(2,3,6-trifluorophenyl)ethanol?
The IUPAC name of (2S)-2-piperazin-1-yl-2-(2,3,6-trifluorophenyl)ethanol (CID 171173617) is (2S)-2-piperazin-1-yl-2-(2,3,6-trifluorophenyl)ethanol.
What is the SMILES notation for (2S)-2-piperazin-1-yl-2-(2,3,6-trifluorophenyl)ethanol?
The canonical SMILES for (2S)-2-piperazin-1-yl-2-(2,3,6-trifluorophenyl)ethanol is OC[C@H](c1c(F)ccc(F)c1F)N1CCNCC1.
What is the InChIKey of (2S)-2-piperazin-1-yl-2-(2,3,6-trifluorophenyl)ethanol?
The InChIKey is AUIDZCCGKJMSAN-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15F3N2O/c13-8-1-2-9(14)12(15)11(8)10(7-18)17-5-3-16-4-6-17/h1-2,10,16,18H,3-7H2/t10-/m1/s1.
What are the key properties of (2S)-2-piperazin-1-yl-2-(2,3,6-trifluorophenyl)ethanol?
(2S)-2-piperazin-1-yl-2-(2,3,6-trifluorophenyl)ethanol has a molecular weight of 260.26 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-piperazin-1-yl-2-(2,3,6-trifluorophenyl)ethanol is sourced from PubChem (CID 171173617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).