6,6-difluoro-2-azaspiro[3.3]heptane hydrochloride

• ChemBase ID: 241811
• Molecular Formular: C6H10ClF2N
• Molecular Mass: 169.6001064
• Monoisotopic Mass: 169.04698345
• SMILES: C1(CC2(C1)CNC2)(F)F.Cl
• Canonical SMILES: FC1(F)CC2(C1)CNC2.Cl
• InChI: InChI=1S/C6H9F2N.ClH/c7-6(8)1-5(2-6)3-9-4-5;/h9H,1-4H2;1H
• InChIKey: TXZXYADCRUPKDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-difluoro-2-azaspiro[3.3]heptane hydrochloride
• IUPAC Traditional name: 6,6-difluoro-2-azaspiro[3.3]heptane hydrochloride
• Synonyms: 6,6-difluoro-2-azaspiro[3.3]heptane hydrochloride

Database IDs

• MDL Number: MFCD22565932
• PubChem SID: 164297721
• PubChem CID: 71756884

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.0958722
• LogD (pH = 7.4): -2.6190686
• Log P: 0.13493043
• Molar Refractivity: 29.7437 cm^3
• Polarizability: 11.396048 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 0.076

Product Information

• Purity: 95%