3-(3,4-difluorophenyl)azetidine

• ChemBase ID: 167448
• Molecular Formular: C9H9F2N
• Molecular Mass: 169.1712664
• Monoisotopic Mass: 169.07030573
• SMILES: C1(CNC1)c1ccc(c(c1)F)F
• Canonical SMILES: Fc1ccc(cc1F)C1CNC1
• InChI: InChI=1S/C9H9F2N/c10-8-2-1-6(3-9(8)11)7-4-12-5-7/h1-3,7,12H,4-5H2
• InChIKey: PPUZNOLGWDTJKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-difluorophenyl)azetidine
• IUPAC Traditional name: 3-(3,4-difluorophenyl)azetidine
• Synonyms: 3-(3,4-Difluorophenyl)azetidine

Database IDs

• CAS Number: 1203797-46-9
• PubChem SID: 162261581
• PubChem CID: 71316083

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6189584
• LogD (pH = 7.4): -0.8374676
• Log P: 1.5940877
• Molar Refractivity: 42.534 cm^3
• Polarizability: 15.938383 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D445970

A 3-phenylazetidine derivative.