1-[4-(trifluoromethyl)phenyl]piperazine

• ChemBase ID: 67685
• Molecular Formular: C11H13F3N2
• Molecular Mass: 230.2295296
• Monoisotopic Mass: 230.10308309
• SMILES: N1(CCNCC1)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)N1CCNCC1)(F)F
• InChI: InChI=1S/C11H13F3N2/c12-11(13,14)9-1-3-10(4-2-9)16-7-5-15-6-8-16/h1-4,15H,5-8H2
• InChIKey: IBQMAPSJLHRQPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)phenyl]piperazine
• IUPAC Traditional name: 1-[4-(trifluoromethyl)phenyl]piperazine
• Synonyms: 1-(4-Trifluoromethylphenyl)piperazine; ''N''-(''para''-(Trifluoromethyl)phenyl)piperazine; 1-(α,α,α-Trifluoro-p-tolyl)piperazine; 1-(4-(Trifluoromethyl)phenyl)piperazine; 1-[4-(trifluoromethyl)phenyl]piperazine; 1-(4-Trifluoromethylphenyl)piperazine; N-(α,α,α-三氟对甲苯)哌嗪; 1-(4-三氟甲基苯基)哌嗪

Database IDs

• CAS Number: 30459-17-7
• EC Number: 250-210-3
• MDL Number: MFCD00040765
• Beilstein Number: 523408
• PubChem SID: 24887519; 162033420
• PubChem CID: 121718; 24887519
• Chemspider ID: 108602
• Wikipedia Title: 1-(4-(Trifluoromethyl)phenyl)piperazine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5820262
• LogD (pH = 7.4): 0.9353092
• Log P: 2.42321
• Molar Refractivity: 57.2157 cm^3
• Polarizability: 20.696947 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 86°C; 88-92 °C
• Hydrophobicity(logP): 2.263

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Bioavailability: Unknown
• Legal Status: S (US)

Product Information

• Purity: ≥98.0% (GC); 95%; 95+%
• Empirical Formula (Hill Notation): C11H13F3N2

DETAILS

Sigma Aldrich - 80077

Packaging
1, 5 g in glass bottle