4-[(2-fluorophenyl)methylidene]piperidine hydrochloride

• ChemBase ID: 237317
• Molecular Formular: C12H15ClFN
• Molecular Mass: 227.7056032
• Monoisotopic Mass: 227.08770539
• SMILES: C(=C1CCNCC1)c1c(F)cccc1.Cl
• Canonical SMILES: Fc1ccccc1C=C1CCNCC1.Cl
• InChI: InChI=1S/C12H14FN.ClH/c13-12-4-2-1-3-11(12)9-10-5-7-14-8-6-10;/h1-4,9,14H,5-8H2;1H
• InChIKey: DKWUGJJUNRFVOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-fluorophenyl)methylidene]piperidine hydrochloride
• IUPAC Traditional name: 4-[(2-fluorophenyl)methylidene]piperidine hydrochloride
• Synonyms: 4-[(2-fluorophenyl)methylidene]piperidine hydrochloride

Database IDs

• MDL Number: MFCD22369928
• PubChem SID: 164293227
• PubChem CID: 21701720

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8569391
• LogD (pH = 7.4): 0.05995639
• Log P: 2.342702
• Molar Refractivity: 57.1464 cm^3
• Polarizability: 21.659391 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 2.711

Product Information

• Purity: 95%