4-[2-(3,5-difluorophenyl)ethyl]piperidine

• ChemBase ID: 34533
• Molecular Formular: C13H17F2N
• Molecular Mass: 225.2775864
• Monoisotopic Mass: 225.13290599
• SMILES: N1CCC(CC1)CCc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(CCC2CCNCC2)cc(c1)F
• InChI: InChI=1S/C13H17F2N/c14-12-7-11(8-13(15)9-12)2-1-10-3-5-16-6-4-10/h7-10,16H,1-6H2
• InChIKey: KNZSMIUWZWEDSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3,5-difluorophenyl)ethyl]piperidine
• IUPAC Traditional name: 4-[2-(3,5-difluorophenyl)ethyl]piperidine
• Synonyms: 4-[2-(3,5-Difluorophenyl)ethyl]piperidine

Database IDs

• MDL Number: MFCD08059668
• PubChem SID: 160997840
• PubChem CID: 25219509

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.021263778
• LogD (pH = 7.4): 0.4775894
• Log P: 3.252852
• Molar Refractivity: 61.1138 cm^3
• Polarizability: 23.260891 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false