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

• ChemBase ID: 20867
• Molecular Formular: C11H13ClFNO
• Molecular Mass: 229.6784232
• Monoisotopic Mass: 229.06696994
• SMILES: c1(cc(OC2CNCCC2)ccc1F)Cl
• Canonical SMILES: Fc1ccc(cc1Cl)OC1CCCNC1
• InChI: InChI=1S/C11H13ClFNO/c12-10-6-8(3-4-11(10)13)15-9-2-1-5-14-7-9/h3-4,6,9,14H,1-2,5,7H2
• InChIKey: NPTBCZJXGMWMFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 946759-15-5
• MDL Number: MFCD08687325
• PubChem SID: 160984174
• PubChem CID: 45075401

CALCULATED PROPERTIES

• Log P: 2.6634822
• Molar Refractivity: 57.478 cm^3
• Polarizability: 22.60145 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.503277
• LogD (pH = 7.4): 0.62295425

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false