3-[(2,6-difluorophenyl)methyl]azetidine hydrochloride

• ChemBase ID: 284698
• Molecular Formular: C10H12ClF2N
• Molecular Mass: 219.6587864
• Monoisotopic Mass: 219.06263351
• SMILES: c1(CC2CNC2)c(F)cccc1F.Cl
• Canonical SMILES: Fc1cccc(c1CC1CNC1)F.Cl
• InChI: InChI=1S/C10H11F2N.ClH/c11-9-2-1-3-10(12)8(9)4-7-5-13-6-7;/h1-3,7,13H,4-6H2;1H
• InChIKey: WTYJHKPVOGTJRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,6-difluorophenyl)methyl]azetidine hydrochloride
• IUPAC Traditional name: 3-[(2,6-difluorophenyl)methyl]azetidine hydrochloride
• Synonyms: 3-[(2,6-difluorophenyl)methyl]azetidine hydrochloride

Database IDs

• MDL Number: MFCD20502238
• PubChem SID: 180670229
• PubChem CID: 54596092

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1890125
• LogD (pH = 7.4): -0.6392976
• Log P: 2.0386565
• Molar Refractivity: 47.135 cm^3
• Polarizability: 17.77067 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.04

Product Information

• Purity: 95%