4-[(3-fluorophenyl)methylidene]piperidine hydrochloride

• ChemBase ID: 259581
• Molecular Formular: C12H15ClFN
• Molecular Mass: 227.7056032
• Monoisotopic Mass: 227.08770539
• SMILES: C(=C1CCNCC1)c1cc(F)ccc1.Cl
• Canonical SMILES: Fc1cccc(c1)C=C1CCNCC1.Cl
• InChI: InChI=1S/C12H14FN.ClH/c13-12-3-1-2-11(9-12)8-10-4-6-14-7-5-10;/h1-3,8-9,14H,4-7H2;1H
• InChIKey: JCVXPSFJVIFFBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-fluorophenyl)methylidene]piperidine hydrochloride
• IUPAC Traditional name: 4-[(3-fluorophenyl)methylidene]piperidine hydrochloride
• Synonyms: 4-[(3-fluorophenyl)methylidene]piperidine hydrochloride

Database IDs

• MDL Number: MFCD11858096
• PubChem SID: 164315491
• PubChem CID: 21701717

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8569392
• LogD (pH = 7.4): 0.059955478
• Log P: 2.342702
• Molar Refractivity: 57.1464 cm^3
• Polarizability: 21.657562 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 2.711

Product Information

• Purity: 95%