1-(3,4-difluorobenzoyl)azetidine-3-carboxylic acid

• ChemBase ID: 117170
• Molecular Formular: C11H9F2NO3
• Molecular Mass: 241.1908664
• Monoisotopic Mass: 241.05504959
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CN(C1)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C11H9F2NO3/c12-8-2-1-6(3-9(8)13)10(15)14-4-7(5-14)11(16)17/h1-3,7H,4-5H2,(H,16,17)
• InChIKey: QVUSRSFQVBSZJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-difluorobenzoyl)azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3,4-difluorobenzoyl)azetidine-3-carboxylic acid
• Synonyms: 1-(3,4-difluorobenzoyl)azetidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD20152192
• PubChem SID: 162102249
• PubChem CID: 64254318

CALCULATED PROPERTIES

• Acid pKa: 3.3899674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0447637
• LogD (pH = 7.4): -2.3530068
• Log P: 1.0524304
• Molar Refractivity: 54.2345 cm^3
• Polarizability: 19.954697 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.841

Product Information

• Purity: 95+%