2-(pentafluorophenyl)azetidine hydrochloride

• ChemBase ID: 176304
• Molecular Formular: C9H7ClF5N
• Molecular Mass: 259.603596
• Monoisotopic Mass: 259.01871801
• SMILES: C1CNC1c1c(c(c(c(c1F)F)F)F)F.Cl
• Canonical SMILES: Fc1c(C2CCN2)c(F)c(c(c1F)F)F.Cl
• InChI: InChI=1S/C9H6F5N.ClH/c10-5-4(3-1-2-15-3)6(11)8(13)9(14)7(5)12;/h3,15H,1-2H2;1H
• InChIKey: MCKJHGCUCDCZIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pentafluorophenyl)azetidine hydrochloride
• IUPAC Traditional name: 2-(pentafluorophenyl)azetidine hydrochloride
• Synonyms: 2-(2,3,4,5,6-Pentafluorophenyl)azetidine Hydrochloride; 2-(Pentafluorophenyl)azetidine Hydrochloride

Database IDs

• PubChem SID: 164232214
• PubChem CID: 71751502

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.29109767
• LogD (pH = 7.4): 1.4432888
• Log P: 2.1933062
• Molar Refractivity: 42.9546 cm^3
• Polarizability: 15.616439 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P270350

A 2-aryl substituted Azetidine (A813000).