3-(3,4-difluorophenoxymethyl)piperidine

• ChemBase ID: 20724
• Molecular Formular: C12H15F2NO
• Molecular Mass: 227.2504064
• Monoisotopic Mass: 227.11217055
• SMILES: c1(cc(OCC2CNCCC2)ccc1F)F
• Canonical SMILES: Fc1ccc(cc1F)OCC1CCCNC1
• InChI: InChI=1S/C12H15F2NO/c13-11-4-3-10(6-12(11)14)16-8-9-2-1-5-15-7-9/h3-4,6,9,15H,1-2,5,7-8H2
• InChIKey: UCJMEWZREBHROG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-difluorophenoxymethyl)piperidine
• IUPAC Traditional name: 3-(3,4-difluorophenoxymethyl)piperidine
• Synonyms: 3-[(3,4-Difluorophenoxy)methyl]piperidine

Database IDs

• MDL Number: MFCD06246936
• PubChem SID: 160984031
• PubChem CID: 24902423

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9749931
• LogD (pH = 7.4): -0.3174059
• Log P: 2.2468941
• Molar Refractivity: 57.8296 cm^3
• Polarizability: 22.216576 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false