5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-5-ol

• ChemBase ID: 282134
• Molecular Formular: C7H10F3NO
• Molecular Mass: 181.1556096
• Monoisotopic Mass: 181.07144861
• SMILES: C1(C(F)(F)F)(C2CNC(C1)C2)O
• Canonical SMILES: OC1(CC2CC1CN2)C(F)(F)F
• InChI: InChI=1S/C7H10F3NO/c8-7(9,10)6(12)2-5-1-4(6)3-11-5/h4-5,11-12H,1-3H2
• InChIKey: YBZLZXFQVWKHSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-5-ol
• IUPAC Traditional name: 5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-5-ol
• Synonyms: 5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-5-ol

Database IDs

• MDL Number: MFCD19442741
• PubChem SID: 180667665
• PubChem CID: 50990615

CALCULATED PROPERTIES

• Acid pKa: 11.264145
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.166038
• LogD (pH = 7.4): -2.8351276
• Log P: -0.40538847
• Molar Refractivity: 36.1124 cm^3
• Polarizability: 13.840288 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.192

Product Information

• Purity: 95%