3-(3,4-difluorophenoxy)piperidine

• ChemBase ID: 20909
• Molecular Formular: C11H13F2NO
• Molecular Mass: 213.2238264
• Monoisotopic Mass: 213.09652048
• SMILES: c1(cc(OC2CNCCC2)ccc1F)F
• Canonical SMILES: Fc1ccc(cc1F)OC1CCCNC1
• InChI: InChI=1S/C11H13F2NO/c12-10-4-3-8(6-11(10)13)15-9-2-1-5-14-7-9/h3-4,6,9,14H,1-2,5,7H2
• InChIKey: NDRPULUTXCJBDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-difluorophenoxy)piperidine
• IUPAC Traditional name: 3-(3,4-difluorophenoxy)piperidine
• Synonyms: 3-(3,4-Difluorophenoxy)piperidine

Database IDs

• CAS Number: 946714-62-1
• MDL Number: MFCD08687570
• PubChem SID: 160984216
• PubChem CID: 24902422

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.96321726
• LogD (pH = 7.4): 0.1697372
• Log P: 2.2021396
• Molar Refractivity: 52.8896 cm^3
• Polarizability: 20.390944 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false