6-(difluoromethyl)-2-azaspiro[3.3]heptan-6-ol

• ChemBase ID: 242045
• Molecular Formular: C7H11F2NO
• Molecular Mass: 163.1651464
• Monoisotopic Mass: 163.08087042
• SMILES: OC1(CC2(CNC2)C1)C(F)F
• Canonical SMILES: FC(C1(O)CC2(C1)CNC2)F
• InChI: InChI=1S/C7H11F2NO/c8-5(9)7(11)1-6(2-7)3-10-4-6/h5,10-11H,1-4H2
• InChIKey: YWJDHGDISFCLSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(difluoromethyl)-2-azaspiro[3.3]heptan-6-ol
• IUPAC Traditional name: 6-(difluoromethyl)-2-azaspiro[3.3]heptan-6-ol
• Synonyms: 6-(difluoromethyl)-2-azaspiro[3.3]heptan-6-ol

Database IDs

• MDL Number: MFCD22421914
• PubChem SID: 164297955
• PubChem CID: 71756933

CALCULATED PROPERTIES

• Acid pKa: 12.530064
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.5693264
• LogD (pH = 7.4): -2.8940785
• Log P: -0.34853983
• Molar Refractivity: 35.2674 cm^3
• Polarizability: 13.910745 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.832

Product Information

• Purity: 95%