3-(3,4-difluorophenyl)azetidin-3-ol hydrochloride

• ChemBase ID: 244227
• Molecular Formular: C9H10ClF2NO
• Molecular Mass: 221.6316064
• Monoisotopic Mass: 221.04189807
• SMILES: C1(c2cc(c(cc2)F)F)(CNC1)O.Cl
• Canonical SMILES: Fc1ccc(cc1F)C1(O)CNC1.Cl
• InChI: InChI=1S/C9H9F2NO.ClH/c10-7-2-1-6(3-8(7)11)9(13)4-12-5-9;/h1-3,12-13H,4-5H2;1H
• InChIKey: HGQBOBFXGHKBEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-difluorophenyl)azetidin-3-ol hydrochloride
• IUPAC Traditional name: 3-(3,4-difluorophenyl)azetidin-3-ol hydrochloride
• Synonyms: 3-(3,4-difluorophenyl)azetidin-3-ol hydrochloride

Database IDs

• MDL Number: MFCD22628483
• PubChem SID: 164300137
• PubChem CID: 71757457

CALCULATED PROPERTIES

• Acid pKa: 13.357499
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5654833
• LogD (pH = 7.4): 0.16871634
• Log P: 0.9389073
• Molar Refractivity: 43.6219 cm^3
• Polarizability: 16.692686 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.235

Product Information

• Purity: 95%