3-[(4-fluorophenyl)methyl]azetidine

• ChemBase ID: 256211
• Molecular Formular: C10H12FN
• Molecular Mass: 165.2073832
• Monoisotopic Mass: 165.09537761
• SMILES: N1CC(Cc2ccc(F)cc2)C1
• Canonical SMILES: Fc1ccc(cc1)CC1CNC1
• InChI: InChI=1S/C10H12FN/c11-10-3-1-8(2-4-10)5-9-6-12-7-9/h1-4,9,12H,5-7H2
• InChIKey: XNDJLHUZUSQKTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)methyl]azetidine
• IUPAC Traditional name: 3-[(4-fluorophenyl)methyl]azetidine
• Synonyms: 3-(4-fluorobenzyl)azetidine

Database IDs

• CAS Number: 937621-44-8
• MDL Number: MFCD09052671
• PubChem SID: 164312121
• PubChem CID: 16780166

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3361597
• LogD (pH = 7.4): -0.8941304
• Log P: 1.8959545
• Molar Refractivity: 46.9186 cm^3
• Polarizability: 18.061703 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.897

Product Information

• Purity: 95%