4-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine hydrochloride

• ChemBase ID: 235876
• Molecular Formular: C11H13ClFN
• Molecular Mass: 213.6790232
• Monoisotopic Mass: 213.07205532
• SMILES: C1(=CCNCC1)c1cc(F)ccc1.Cl
• Canonical SMILES: Fc1cccc(c1)C1=CCNCC1.Cl
• InChI: InChI=1S/C11H12FN.ClH/c12-11-3-1-2-10(8-11)9-4-6-13-7-5-9;/h1-4,8,13H,5-7H2;1H
• InChIKey: UCOXWJVLQNNXLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine hydrochloride
• IUPAC Traditional name: 4-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine hydrochloride
• Synonyms: 4-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine hydrochloride

Database IDs

• MDL Number: MFCD08726045
• PubChem SID: 164291786
• PubChem CID: 20482601

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0712063
• LogD (pH = 7.4): -0.023242896
• Log P: 2.110074
• Molar Refractivity: 52.3914 cm^3
• Polarizability: 19.812916 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 2.382

Product Information

• Purity: 95%