2,2,2-trifluoro-1-(3-fluoro-4-piperazin-1-ylphenyl)ethanol

C12H14F4N2O — CID 20785392

IUPAC2,2,2-trifluoro-1-(3-fluoro-4-piperazin-1-ylphenyl)ethanol
SMILESOC(c1ccc(N2CCNCC2)c(F)c1)C(F)(F)F
InChIInChI=1S/C12H14F4N2O/c13-9-7-8(11(19)12(14,15)16)1-2-10(9)18-5-3-17-4-6-18/h1-2,7,11,17,19H,3-6H2
InChIKeyZQSSQWFNSVMTTI-UHFFFAOYSA-N
MW278.25 g/mol
LogP1.83
Rot. Bonds2

About 2,2,2-trifluoro-1-(3-fluoro-4-piperazin-1-ylphenyl)ethanol

2,2,2-trifluoro-1-(3-fluoro-4-piperazin-1-ylphenyl)ethanol (PubChem CID 20785392) has the molecular formula C12H14F4N2O and a molecular weight of 278.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(3-fluoro-4-piperazin-1-ylphenyl)ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(3-fluoro-4-piperazin-1-ylphenyl)ethanol
PubChem CID20785392
Molecular FormulaC12H14F4N2O
Molecular Weight278.25 g/mol
Exact Mass278.10
IUPAC Name2,2,2-trifluoro-1-(3-fluoro-4-piperazin-1-ylphenyl)ethanol
SMILESOC(c1ccc(N2CCNCC2)c(F)c1)C(F)(F)F
InChIInChI=1S/C12H14F4N2O/c13-9-7-8(11(19)12(14,15)16)1-2-10(9)18-5-3-17-4-6-18/h1-2,7,11,17,19H,3-6H2
InChIKeyZQSSQWFNSVMTTI-UHFFFAOYSA-N
XLogP1.83
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(3-fluoro-4-piperazin-1-ylphenyl)ethanol?
The IUPAC name of 2,2,2-trifluoro-1-(3-fluoro-4-piperazin-1-ylphenyl)ethanol (CID 20785392) is 2,2,2-trifluoro-1-(3-fluoro-4-piperazin-1-ylphenyl)ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-(3-fluoro-4-piperazin-1-ylphenyl)ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-(3-fluoro-4-piperazin-1-ylphenyl)ethanol is OC(c1ccc(N2CCNCC2)c(F)c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(3-fluoro-4-piperazin-1-ylphenyl)ethanol?
The InChIKey is ZQSSQWFNSVMTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4N2O/c13-9-7-8(11(19)12(14,15)16)1-2-10(9)18-5-3-17-4-6-18/h1-2,7,11,17,19H,3-6H2.
What are the key properties of 2,2,2-trifluoro-1-(3-fluoro-4-piperazin-1-ylphenyl)ethanol?
2,2,2-trifluoro-1-(3-fluoro-4-piperazin-1-ylphenyl)ethanol has a molecular weight of 278.25 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(3-fluoro-4-piperazin-1-ylphenyl)ethanol is sourced from PubChem (CID 20785392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).