tert-butyl 3-fluoro-3-(2-fluorophenyl)azetidine-1-carboxylate

• ChemBase ID: 248219
• Molecular Formular: C14H17F2NO2
• Molecular Mass: 269.2870864
• Monoisotopic Mass: 269.12273523
• SMILES: C1(c2c(F)cccc2)(CN(C(=O)OC(C)(C)C)C1)F
• Canonical SMILES: O=C(N1CC(C1)(F)c1ccccc1F)OC(C)(C)C
• InChI: InChI=1S/C14H17F2NO2/c1-13(2,3)19-12(18)17-8-14(16,9-17)10-6-4-5-7-11(10)15/h4-7H,8-9H2,1-3H3
• InChIKey: SRLBUIWEWKPCRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-fluoro-3-(2-fluorophenyl)azetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-fluoro-3-(2-fluorophenyl)azetidine-1-carboxylate
• Synonyms: tert-butyl 3-fluoro-3-(2-fluorophenyl)azetidine-1-carboxylate

Database IDs

• PubChem SID: 164304129
• PubChem CID: 71758414

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9704902
• LogD (pH = 7.4): 2.9704902
• Log P: 2.9704902
• Molar Refractivity: 66.7085 cm^3
• Polarizability: 25.674627 Å^3
• Polar Surface Area: 29.54 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.094

Product Information

• Purity: 95%