3-[4-(trifluoromethyl)phenoxy]piperidine

• ChemBase ID: 20888
• Molecular Formular: C12H14F3NO
• Molecular Mass: 245.2408696
• Monoisotopic Mass: 245.10274873
• SMILES: C(c1ccc(OC2CNCCC2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)OC1CCCNC1)(F)F
• InChI: InChI=1S/C12H14F3NO/c13-12(14,15)9-3-5-10(6-4-9)17-11-2-1-7-16-8-11/h3-6,11,16H,1-2,7-8H2
• InChIKey: ZTOREIFGFMIKJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethyl)phenoxy]piperidine
• IUPAC Traditional name: 3-[4-(trifluoromethyl)phenoxy]piperidine
• Synonyms: 3-[4-(Trifluoromethyl)phenoxy]piperidine; 3-[4-(Trifluoromethyl)phenoxy]piperidine; 3-[4-(三氟甲基)苯氧基]哌啶

Database IDs

• CAS Number: 902836-91-3
• MDL Number: MFCD08061014
• PubChem SID: 160984195
• PubChem CID: 24208831

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3729375
• LogD (pH = 7.4): 0.74958426
• Log P: 2.794584
• Molar Refractivity: 58.4305 cm^3
• Polarizability: 22.08642 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

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: 98%