3,3-difluoro-2-phenylazetidine

• ChemBase ID: 282047
• Molecular Formular: C9H9F2N
• Molecular Mass: 169.1712664
• Monoisotopic Mass: 169.07030573
• SMILES: C1(C(NC1)c1ccccc1)(F)F
• Canonical SMILES: FC1(F)CNC1c1ccccc1
• InChI: InChI=1S/C9H9F2N/c10-9(11)6-12-8(9)7-4-2-1-3-5-7/h1-5,8,12H,6H2
• InChIKey: SXIWYYFFWQSQIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-difluoro-2-phenylazetidine
• IUPAC Traditional name: 3,3-difluoro-2-phenylazetidine
• Synonyms: 3,3-difluoro-2-phenylazetidine

Database IDs

• MDL Number: MFCD16990705
• PubChem SID: 180667578
• PubChem CID: 50989415

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1068199
• LogD (pH = 7.4): 2.1203048
• Log P: 2.1204796
• Molar Refractivity: 41.6752 cm^3
• Polarizability: 16.073923 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.561

Product Information

• Purity: 95%