(1S,3S,5S,6S)-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid hydrochloride

• ChemBase ID: 280348
• Molecular Formular: C7H9ClF3NO2
• Molecular Mass: 231.6000696
• Monoisotopic Mass: 231.02739087
• SMILES: [C@H]1([C@@H]2[C@H]1C[C@H](N2)C(=O)O)C(F)(F)F.Cl
• Canonical SMILES: OC(=O)[C@@H]1C[C@@H]2[C@H](N1)[C@H]2C(F)(F)F.Cl
• InChI: InChI=1S/C7H8F3NO2.ClH/c8-7(9,10)4-2-1-3(6(12)13)11-5(2)4;/h2-5,11H,1H2,(H,12,13);1H/t2-,3-,4-,5-;/m0./s1
• InChIKey: WVYWWYHEVGVHNK-HTERFBQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3S,5S,6S)-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid hydrochloride
• IUPAC Traditional name: (1S,3S,5S,6S)-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid hydrochloride
• Synonyms: (1S,3S,5S,6S)-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD09800848
• PubChem SID: 180665879
• PubChem CID: 43810854

CALCULATED PROPERTIES

• Acid pKa: 1.2708429
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1884885
• LogD (pH = 7.4): -2.1895916
• Log P: -2.1885054
• Molar Refractivity: 35.727 cm^3
• Polarizability: 13.922071 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.755

Product Information

• Purity: 95%
• Salt Data: HCl