3-[(3-fluorophenyl)methyl]azetidine hydrochloride

• ChemBase ID: 285195
• Molecular Formular: C10H13ClFN
• Molecular Mass: 201.6683232
• Monoisotopic Mass: 201.07205532
• SMILES: N1CC(Cc2cc(F)ccc2)C1.Cl
• Canonical SMILES: Fc1cccc(c1)CC1CNC1.Cl
• InChI: InChI=1S/C10H12FN.ClH/c11-10-3-1-2-8(5-10)4-9-6-12-7-9;/h1-3,5,9,12H,4,6-7H2;1H
• InChIKey: SNRJMZFBHSJXTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-fluorophenyl)methyl]azetidine hydrochloride
• IUPAC Traditional name: 3-[(3-fluorophenyl)methyl]azetidine hydrochloride
• Synonyms: 3-[(3-fluorophenyl)methyl]azetidine hydrochloride

Database IDs

• MDL Number: MFCD16619085
• PubChem SID: 180670726
• PubChem CID: 56828106

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3354809
• LogD (pH = 7.4): -0.87509346
• Log P: 1.8959545
• Molar Refractivity: 46.9186 cm^3
• Polarizability: 18.062086 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 1.897

Product Information

• Purity: 95%