3-(4-chloro-2-fluorophenoxy)piperidine

• ChemBase ID: 20918
• Molecular Formular: C11H13ClFNO
• Molecular Mass: 229.6784232
• Monoisotopic Mass: 229.06696994
• SMILES: c1(c(cc(cc1)Cl)F)OC1CNCCC1
• Canonical SMILES: Clc1ccc(c(c1)F)OC1CCCNC1
• InChI: InChI=1S/C11H13ClFNO/c12-8-3-4-11(10(13)6-8)15-9-2-1-5-14-7-9/h3-4,6,9,14H,1-2,5,7H2
• InChIKey: JFYHSUDQOJUQDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-2-fluorophenoxy)piperidine
• IUPAC Traditional name: 3-(4-chloro-2-fluorophenoxy)piperidine
• Synonyms: 3-(4-Chloro-2-fluorophenoxy)piperidine

Database IDs

• CAS Number: 946726-21-2
• MDL Number: MFCD08687326
• PubChem SID: 160984225
• PubChem CID: 24902392

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.49198997
• LogD (pH = 7.4): 0.6849917
• Log P: 2.6634822
• Molar Refractivity: 57.478 cm^3
• Polarizability: 22.570557 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