(3S)-3-[(4-fluorophenyl)methyl]piperidine hydrochloride

• ChemBase ID: 805355
• Molecular Formular: C12H17ClFN
• Molecular Mass: 229.7214832
• Monoisotopic Mass: 229.10335545
• SMILES: Cl.C1CCNC[C@@H]1Cc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C[C@@H]1CCCNC1.Cl
• InChI: InChI=1S/C12H16FN.ClH/c13-12-5-3-10(4-6-12)8-11-2-1-7-14-9-11;/h3-6,11,14H,1-2,7-9H2;1H/t11-;/m0./s1
• InChIKey: MVDNGUDOVPBOPT-MERQFXBCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 745822-33-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.48437396
• LogD (pH = 7.4): 0.060185324
• Log P: 2.743535
• Molar Refractivity: 56.2194 cm^3
• Polarizability: 21.745651 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%