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

• ChemBase ID: 282140
• Molecular Formular: C7H10F3NO
• Molecular Mass: 181.1556096
• Monoisotopic Mass: 181.07144861
• SMILES: C1(C(F)(F)F)(CC2(C1)CNC2)O
• Canonical SMILES: OC1(CC2(C1)CNC2)C(F)(F)F
• InChI: InChI=1S/C7H10F3NO/c8-7(9,10)6(12)1-5(2-6)3-11-4-5/h11-12H,1-4H2
• InChIKey: VJULAXOPUSEOFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16990793
• PubChem SID: 180667671
• PubChem CID: 50990614

CALCULATED PROPERTIES

• Acid pKa: 11.274976
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.080534
• LogD (pH = 7.4): -2.4048383
• Log P: -0.10113354
• Molar Refractivity: 36.1571 cm^3
• Polarizability: 13.840285 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.704

Product Information

• Purity: 95%