(2S)-2-piperazin-1-yl-2-(2,4,5-trifluorophenyl)ethanol

C12H15F3N2O — CID 171173945

IUPAC(2S)-2-piperazin-1-yl-2-(2,4,5-trifluorophenyl)ethanol
SMILESOC[C@H](c1cc(F)c(F)cc1F)N1CCNCC1
InChIInChI=1S/C12H15F3N2O/c13-9-6-11(15)10(14)5-8(9)12(7-18)17-3-1-16-2-4-17/h5-6,12,16,18H,1-4,7H2/t12-/m1/s1
InChIKeyQDZPCHNPRNNEBD-GFCCVEGCSA-N
MW260.26 g/mol
LogP1.04
Rot. Bonds3

About (2S)-2-piperazin-1-yl-2-(2,4,5-trifluorophenyl)ethanol

(2S)-2-piperazin-1-yl-2-(2,4,5-trifluorophenyl)ethanol (PubChem CID 171173945) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is (2S)-2-piperazin-1-yl-2-(2,4,5-trifluorophenyl)ethanol.

Molecular Properties

Compound Name(2S)-2-piperazin-1-yl-2-(2,4,5-trifluorophenyl)ethanol
PubChem CID171173945
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name(2S)-2-piperazin-1-yl-2-(2,4,5-trifluorophenyl)ethanol
SMILESOC[C@H](c1cc(F)c(F)cc1F)N1CCNCC1
InChIInChI=1S/C12H15F3N2O/c13-9-6-11(15)10(14)5-8(9)12(7-18)17-3-1-16-2-4-17/h5-6,12,16,18H,1-4,7H2/t12-/m1/s1
InChIKeyQDZPCHNPRNNEBD-GFCCVEGCSA-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'}

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Related Compounds

1-[(1R)-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171292983
(2R)-2-(2,5-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171174342
1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine
CID 171171915
(2R)-2-(2-fluoro-4,5-dimethoxyphenyl)-2-piperazin-1-ylethanol
CID 171174768
1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine;dihydrochloride
CID 171303885
(2R)-2-(4-chloro-2-fluorophenyl)-2-piperazin-1-ylethanol
CID 171174264
1-[(1S)-1-(2,4,5-trifluorophenyl)pentyl]piperazine
CID 171166542
(2R)-2-(2-fluoro-5-methoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171174680
(2R)-2-piperazin-1-yl-2-(2,4,6-trifluorophenyl)ethanol;hydrochloride
CID 171174411
2-(2-chloro-4-fluorophenyl)-2-piperazin-1-ylethanol
CID 114064745
(2S)-2-(3,5-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171173593
(2R)-2-(2,6-difluorophenyl)-2-piperazin-1-ylethanol
CID 171174339

Frequently Asked Questions

What is the IUPAC name of (2S)-2-piperazin-1-yl-2-(2,4,5-trifluorophenyl)ethanol?
The IUPAC name of (2S)-2-piperazin-1-yl-2-(2,4,5-trifluorophenyl)ethanol (CID 171173945) is (2S)-2-piperazin-1-yl-2-(2,4,5-trifluorophenyl)ethanol.
What is the SMILES notation for (2S)-2-piperazin-1-yl-2-(2,4,5-trifluorophenyl)ethanol?
The canonical SMILES for (2S)-2-piperazin-1-yl-2-(2,4,5-trifluorophenyl)ethanol is OC[C@H](c1cc(F)c(F)cc1F)N1CCNCC1.
What is the InChIKey of (2S)-2-piperazin-1-yl-2-(2,4,5-trifluorophenyl)ethanol?
The InChIKey is QDZPCHNPRNNEBD-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H15F3N2O/c13-9-6-11(15)10(14)5-8(9)12(7-18)17-3-1-16-2-4-17/h5-6,12,16,18H,1-4,7H2/t12-/m1/s1.
What are the key properties of (2S)-2-piperazin-1-yl-2-(2,4,5-trifluorophenyl)ethanol?
(2S)-2-piperazin-1-yl-2-(2,4,5-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-(2,4,5-trifluorophenyl)ethanol is sourced from PubChem (CID 171173945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).