4-[(3-fluorophenyl)methyl]piperidine

• ChemBase ID: 812467
• Molecular Formular: C12H16FN
• Molecular Mass: 193.2605432
• Monoisotopic Mass: 193.12667774
• SMILES: C1(CCNCC1)Cc1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C12H16FN/c13-12-3-1-2-11(9-12)8-10-4-6-14-7-5-10/h1-3,9-10,14H,4-8H2
• InChIKey: ZXAPMANOWGBURM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-fluorophenyl)methyl]piperidine
• IUPAC Traditional name: 4-[(3-fluorophenyl)methyl]piperidine
• Synonyms: 4-(3-FLUORO-BENZYL)-PIPERIDINE

Database IDs

• CAS Number: 202126-85-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.56598496
• LogD (pH = 7.4): -0.109075055
• Log P: 2.6655812
• Molar Refractivity: 56.2964 cm^3
• Polarizability: 21.746103 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%