1,1-difluoro-5-azaspiro[2.4]heptane hydrochloride

• ChemBase ID: 65099
• Molecular Formular: C6H10ClF2N
• Molecular Mass: 169.6001064
• Monoisotopic Mass: 169.04698345
• SMILES: C1(C2(C1)CCNC2)(F)F.Cl
• Canonical SMILES: FC1(F)CC21CNCC2.Cl
• InChI: InChI=1S/C6H9F2N.ClH/c7-6(8)3-5(6)1-2-9-4-5;/h9H,1-4H2;1H
• InChIKey: MMTHPQJBBHOCRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-difluoro-5-azaspiro[2.4]heptane hydrochloride
• IUPAC Traditional name: 1,1-difluoro-5-azaspiro[2.4]heptane hydrochloride
• Synonyms: 1,1-Difluoro-5-azaspiro[2.4]heptane

Database IDs

• CAS Number: 1215166-77-0
• MDL Number: MFCD16039586
• PubChem SID: 162030838
• PubChem CID: 45158910

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.8682287
• LogD (pH = 7.4): -2.4192445
• Log P: 0.3636319
• Molar Refractivity: 29.6333 cm^3
• Polarizability: 11.396162 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97+%