1-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase ID: 8611
• Molecular Formular: C11H13F3N2
• Molecular Mass: 230.2295296
• Monoisotopic Mass: 230.10308309
• SMILES: FC(F)(F)c1cc(ccc1)N1CCNCC1
• Canonical SMILES: FC(c1cccc(c1)N1CCNCC1)(F)F
• InChI: InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2
• InChIKey: KKIMDKMETPPURN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC Traditional name: 1-[3-(trifluoromethyl)phenyl]piperazine
• Synonyms: 3-(1-Piperazinyl)benzotrifluoride; N-(alpha,alpha,alpha-Trifluoro-m-tolyl)piperazine; 1-(3-Trifluoromethyl)phenylpiperazine; 1(-(3-Trifluoromethyl)phenyl)piperazine; N-(3-Trifluoromethylphenyl)piperazine; 1-(α,α,α-Trifluoro-m-tolyl)piperazine; 1-(3-三氟甲基)苯基哌嗪; 1-(α,α,α-三氟-间甲苯)哌嗪

Database IDs

• CAS Number: 15532-75-9
• EC Number: 239-574-4
• MDL Number: MFCD00005959
• Beilstein Number: 614217
• PubChem SID: 160971918; 24724637
• PubChem CID: 4296

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5778066
• LogD (pH = 7.4): 0.94479597
• Log P: 2.42321
• Molar Refractivity: 57.2157 cm^3
• Polarizability: 20.69705 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65-71°C/15mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.226; 1.226 g/mL at 25 °C(lit.); 1.250
• Refractive Index: 1.5210; n20/D 1.521(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• RTECS: TM2820000
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36/37/38
• Safety Statements: 26-36; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Gene Information: mouse ... Htr3a(15561)rat ... Chrnb2(54239), Htr1a(24473)

Product Information

• Purity: 96%; 97%; 98%
• Empirical Formula (Hill Notation): C11H13F3N2

DETAILS

Sigma Aldrich - 149853

Biochem/physiol Actions
Serotonin receptor agonist with preference for 5-HT1B serotonin receptors

Sigma Aldrich - T9073

Biochem/physiol Actions
Serotonin receptor agonist with preference for 5-HT1B serotonin receptors