4-[4-(trifluoromethoxy)phenoxy]piperidine

• ChemBase ID: 20999
• Molecular Formular: C12H14F3NO2
• Molecular Mass: 261.2402696
• Monoisotopic Mass: 261.09766335
• SMILES: C(Oc1ccc(OC2CCNCC2)cc1)(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)OC1CCNCC1)(F)F
• InChI: InChI=1S/C12H14F3NO2/c13-12(14,15)18-11-3-1-9(2-4-11)17-10-5-7-16-8-6-10/h1-4,10,16H,5-8H2
• InChIKey: RPQOTFPZKNHYFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(trifluoromethoxy)phenoxy]piperidine
• IUPAC Traditional name: 4-[4-(trifluoromethoxy)phenoxy]piperidine
• Synonyms: 4-[4-(Trifluoromethoxy)phenoxy]piperidine; 4-(4-(Trifluoromethoxy)phenoxy)piperidine; 4-[4-(Trifluoromethoxy)phenoxy]piperidine; 4-[4-(三氟甲氧基)苯氧基]哌啶

Database IDs

• CAS Number: 287952-67-4
• MDL Number: MFCD06656166
• PubChem SID: 160984306
• PubChem CID: 16115439

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.31695437
• LogD (pH = 7.4): 0.5273642
• Log P: 2.8904443
• Molar Refractivity: 55.7479 cm^3
• Polarizability: 22.855742 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-73°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%