6-(trifluoromethyl)-3-azabicyclo[3.1.1]heptan-6-ol

• ChemBase ID: 281958
• Molecular Formular: C7H10F3NO
• Molecular Mass: 181.1556096
• Monoisotopic Mass: 181.07144861
• SMILES: C1(C(F)(F)F)(C2CC1CNC2)O
• Canonical SMILES: OC1(C2CNCC1C2)C(F)(F)F
• InChI: InChI=1S/C7H10F3NO/c8-7(9,10)6(12)4-1-5(6)3-11-2-4/h4-5,11-12H,1-3H2
• InChIKey: KCXJTFQFEKXYHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-3-azabicyclo[3.1.1]heptan-6-ol
• IUPAC Traditional name: 6-(trifluoromethyl)-3-azabicyclo[3.1.1]heptan-6-ol
• Synonyms: 6-(trifluoromethyl)-3-azabicyclo[3.1.1]heptan-6-ol

Database IDs

• MDL Number: MFCD19442706
• PubChem SID: 180667489
• PubChem CID: 47003620

CALCULATED PROPERTIES

• Acid pKa: 10.9767475
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.127775
• LogD (pH = 7.4): -2.085446
• Log P: -0.14140618
• Molar Refractivity: 36.187 cm^3
• Polarizability: 13.840292 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.319

Product Information

• Purity: 95%