4-(3-(Trifluoromethyl)phenyl)-1-piperazineethanol

HCID 217994

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Basic information

CAS: 40004-29-3
Standard SMILES: OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: FTMNSXDJPJHNSF-UHFFFAOYSA-N
Molecular formula: C13H17F3N2O
Average molar mass: 274.28 g/mol
Monoisotopic mass: 274.12929766

Names & identifiers

Preferred name: 4-(3-(Trifluoromethyl)phenyl)-1-piperazineethanol
IUPAC: 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
English name: 4-[3-(Trifluoromethyl)phenyl]-1-piperazineethanol
Molecular formula: C13H17F3N2O
Molecular weight: 274.28

Names & synonyms

40004-29-3Piperazineethanol, 4-(alpha,alpha,alpha-trifluoro-m-tolyl)-4-[3-(Trifluoromethyl)phenyl]-1-piperazineethanolDTXSID901930714-(3-(Trifluoromethyl)phenyl)-1-piperazineethanolRefChem:1069882DTXCID001155622-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol2-[4-(3-Trifluoromethylphenyl)-1-piperazinyl]propanol2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-olBRN 06185924-(3-trifluoromethylphenyl)-1-piperazine-ethanol

Show more names

1-Piperazineethanol, 4-[3-(trifluoromethyl)phenyl]-2-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)ethanolN-2-hydroxyethyl-N'-(3-trifluoromethylphenyl)-piperazine

4-[3-trifluoromethylphenyl]-1-piperazine-ethanolm-Trifluoro-methyl-4-phenyl-1-piperazinoethanol1-Piperazineethanol, 4-(3-(trifluoromethyl)phenyl)-4-(alpha,alpha,alpha-Trifluoro-m-tolyl)piperazineethanol2-(4-(3-(Trifluoromethyl)phenyl)-1-piperazinyl) ethanol5-23-01-00449 (Beilstein Handbook Reference)SCHEMBL8373462AKOS010307718

Database identifiers

CAS: 40004-29-3
PubChem CID: 217994
DTXSID: DTXSID90193071
Nikkaji: J50.631A

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 26.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 19
Formal charge: 0
Complexity: 278

Physicochemical properties

Boiling point: 369.9 · 369.9±42.0 °C(Predicted)
Density: 1.239 · 1.239±0.06 g/cm3(Predicted)
solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
pka: 14.96 · 14.96±0.10(Predicted)
form: Low-Melting Solid
color: White to Off-White

Chemistry & industry

Applications

Uses2-[4-(3-Trifluoromethylphenyl)-1-piperazinyl]propanol is an intermediate in the synthesis of Antrafenine (A697800), a phenylpiperazine derivative drug used as an analgesic and anti-inflammatory.