6-(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-ol

• ChemBase ID: 282132
• Molecular Formular: C7H10F3NO
• Molecular Mass: 181.1556096
• Monoisotopic Mass: 181.07144861
• SMILES: C1(C(F)(F)F)(C2NCC(C1)C2)O
• Canonical SMILES: FC(C1(O)CC2CC1NC2)(F)F
• InChI: InChI=1S/C7H10F3NO/c8-7(9,10)6(12)2-4-1-5(6)11-3-4/h4-5,11-12H,1-3H2
• InChIKey: KDUZYHDGQUZWSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-ol
• IUPAC Traditional name: 6-(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-ol
• Synonyms: 6-(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-ol

Database IDs

• MDL Number: MFCD19442740
• PubChem SID: 180667663
• PubChem CID: 50990620

CALCULATED PROPERTIES

• Acid pKa: 9.29791
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7743626
• LogD (pH = 7.4): -1.7651845
• Log P: -0.007071517
• Molar Refractivity: 35.9468 cm^3
• Polarizability: 13.840302 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.43

Product Information

• Purity: 95%