3-[4-(trifluoromethoxy)phenoxy]pyrrolidine

• ChemBase ID: 21106
• Molecular Formular: C11H12F3NO2
• Molecular Mass: 247.2136896
• Monoisotopic Mass: 247.08201329
• SMILES: C(Oc1ccc(OC2CCNC2)cc1)(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)OC1CNCC1)(F)F
• InChI: InChI=1S/C11H12F3NO2/c12-11(13,14)17-9-3-1-8(2-4-9)16-10-5-6-15-7-10/h1-4,10,15H,5-7H2
• InChIKey: YEEVMHLTOFWWFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethoxy)phenoxy]pyrrolidine
• IUPAC Traditional name: 3-[4-(trifluoromethoxy)phenoxy]pyrrolidine
• Synonyms: 3-[4-(Trifluoromethoxy)phenoxy]pyrrolidine

Database IDs

• MDL Number: MFCD08688555
• PubChem SID: 160984413
• PubChem CID: 45075542

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.40013194
• LogD (pH = 7.4): 0.08137538
• Log P: 2.8304846
• Molar Refractivity: 50.8825 cm^3
• Polarizability: 21.05096 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false