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

• ChemBase ID: 282080
• Molecular Formular: C7H8F3NO2
• Molecular Mass: 195.1391296
• Monoisotopic Mass: 195.05071316
• SMILES: [C@@]12([C@@](C1)(C(=O)O)CNC2)C(F)(F)F
• Canonical SMILES: OC(=O)[C@]12CNC[C@@]2(C1)C(F)(F)F
• InChI: InChI=1S/C7H8F3NO2/c8-7(9,10)6-1-5(6,4(12)13)2-11-3-6/h11H,1-3H2,(H,12,13)/t5-,6-/m1/s1
• InChIKey: MGYCWFDCTCGUMV-PHDIDXHHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16990736
• PubChem SID: 180667611
• PubChem CID: 50990455

CALCULATED PROPERTIES

• Acid pKa: 2.887383
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1256447
• LogD (pH = 7.4): -2.125993
• Log P: -2.1250777
• Molar Refractivity: 36.2203 cm^3
• Polarizability: 13.922154 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.784

Product Information

• Purity: 95%