3-[(2-chloro-6-fluorophenyl)methyl]azetidine hydrochloride

• ChemBase ID: 285203
• Molecular Formular: C10H12Cl2FN
• Molecular Mass: 236.1133832
• Monoisotopic Mass: 235.03308297
• SMILES: c1(CC2CNC2)c(Cl)cccc1F.Cl
• Canonical SMILES: Fc1cccc(c1CC1CNC1)Cl.Cl
• InChI: InChI=1S/C10H11ClFN.ClH/c11-9-2-1-3-10(12)8(9)4-7-5-13-6-7;/h1-3,7,13H,4-6H2;1H
• InChIKey: BCSMFMYVDATIHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20731215
• PubChem SID: 180670734
• PubChem CID: 56828110

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.72852093
• LogD (pH = 7.4): -0.19737637
• Log P: 2.499999
• Molar Refractivity: 51.7234 cm^3
• Polarizability: 19.957426 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 2.61

Product Information

• Purity: 95%