2-[(3-fluoro-4-methylphenyl)methyl]piperidine

• ChemBase ID: 804665
• Molecular Formular: C13H18FN
• Molecular Mass: 207.2871232
• Monoisotopic Mass: 207.1423278
• SMILES: C1CCNC(C1)Cc1cc(c(cc1)C)F
• Canonical SMILES: Cc1ccc(cc1F)CC1CCCCN1
• InChI: InChI=1S/C13H18FN/c1-10-5-6-11(9-13(10)14)8-12-4-2-3-7-15-12/h5-6,9,12,15H,2-4,7-8H2,1H3
• InChIKey: FFLHQMFCSTUIGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-fluoro-4-methylphenyl)methyl]piperidine
• IUPAC Traditional name: 2-[(3-fluoro-4-methylphenyl)methyl]piperidine
• Synonyms: 2-(3-FLUORO-4-METHYL-BENZYL)-PIPERIDINE

Database IDs

• CAS Number: 955315-27-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.16348527
• LogD (pH = 7.4): 0.8019352
• Log P: 3.3865123
• Molar Refractivity: 61.1308 cm^3
• Polarizability: 23.511597 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%