3-(2,2-difluoroethoxy)azetidine hydrochloride

• ChemBase ID: 286182
• Molecular Formular: C5H10ClF2NO
• Molecular Mass: 173.5888064
• Monoisotopic Mass: 173.04189807
• SMILES: N1CC(OCC(F)F)C1.Cl
• Canonical SMILES: FC(COC1CNC1)F.Cl
• InChI: InChI=1S/C5H9F2NO.ClH/c6-5(7)3-9-4-1-8-2-4;/h4-5,8H,1-3H2;1H
• InChIKey: LFAJUJWFXPECEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-difluoroethoxy)azetidine hydrochloride
• IUPAC Traditional name: 3-(2,2-difluoroethoxy)azetidine hydrochloride
• Synonyms: 3-(2,2-difluoroethoxy)azetidine hydrochloride

Database IDs

• MDL Number: MFCD21602740
• PubChem SID: 180671713
• PubChem CID: 73994827

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8403943
• LogD (pH = 7.4): -1.2678789
• Log P: 0.11472389
• Molar Refractivity: 27.9985 cm^3
• Polarizability: 11.073046 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.532

Product Information

• Purity: 95%