3-[(2,5-difluorophenyl)methyl]azetidine hydrochloride

• ChemBase ID: 285098
• Molecular Formular: C10H12ClF2N
• Molecular Mass: 219.6587864
• Monoisotopic Mass: 219.06263351
• SMILES: c1(c(ccc(c1)F)F)CC1CNC1.Cl
• Canonical SMILES: Fc1ccc(cc1CC1CNC1)F.Cl
• InChI: InChI=1S/C10H11F2N.ClH/c11-9-1-2-10(12)8(4-9)3-7-5-13-6-7;/h1-2,4,7,13H,3,5-6H2;1H
• InChIKey: OHCJUNSAKXRSPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,5-difluorophenyl)methyl]azetidine hydrochloride
• IUPAC Traditional name: 3-[(2,5-difluorophenyl)methyl]azetidine hydrochloride
• Synonyms: 3-[(2,5-difluorophenyl)methyl]azetidine hydrochloride

Database IDs

• MDL Number: MFCD20731199
• PubChem SID: 180670629
• PubChem CID: 56828089

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1905785
• LogD (pH = 7.4): -0.67570126
• Log P: 2.0386565
• Molar Refractivity: 47.135 cm^3
• Polarizability: 17.769741 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 2.04

Product Information

• Purity: 95%