4-[(3,4-difluorophenyl)methyl]piperidine hydrochloride

• ChemBase ID: 800967
• Molecular Formular: C12H16ClF2N
• Molecular Mass: 247.7119464
• Monoisotopic Mass: 247.09393364
• SMILES: Cl.C1(CCNCC1)Cc1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)CC1CCNCC1.Cl
• InChI: InChI=1S/C12H15F2N.ClH/c13-11-2-1-10(8-12(11)14)7-9-3-5-15-6-4-9;/h1-2,8-9,15H,3-7H2;1H
• InChIKey: YZUSUTUYQVFFQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,4-difluorophenyl)methyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[(3,4-difluorophenyl)methyl]piperidine hydrochloride
• Synonyms: 4-(3,4-Difluoro-benzyl)-piperidine hydrochloride

Database IDs

• CAS Number: 193357-75-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.423283
• LogD (pH = 7.4): 0.033626884
• Log P: 2.8082833
• Molar Refractivity: 56.5128 cm^3
• Polarizability: 21.425055 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%