4-(trifluoromethyl)-2-azabicyclo[2.1.1]hexane-1-carboxylic acid

• ChemBase ID: 281847
• Molecular Formular: C7H8F3NO2
• Molecular Mass: 195.1391296
• Monoisotopic Mass: 195.05071316
• SMILES: C12(C(F)(F)F)CC(NC2)(C1)C(=O)O
• Canonical SMILES: OC(=O)C12NCC(C1)(C2)C(F)(F)F
• InChI: InChI=1S/C7H8F3NO2/c8-7(9,10)5-1-6(2-5,4(12)13)11-3-5/h11H,1-3H2,(H,12,13)
• InChIKey: XRVRWZGQQKRCEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)-2-azabicyclo[2.1.1]hexane-1-carboxylic acid
• IUPAC Traditional name: 4-(trifluoromethyl)-2-azabicyclo[2.1.1]hexane-1-carboxylic acid
• Synonyms: 4-(trifluoromethyl)-2-azabicyclo[2.1.1]hexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD19442688
• PubChem SID: 180667378
• PubChem CID: 47003506

CALCULATED PROPERTIES

• Acid pKa: 1.2330319
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.858744
• LogD (pH = 7.4): -1.8608863
• Log P: -1.8587673
• Molar Refractivity: 36.0996 cm^3
• Polarizability: 13.922145 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.578

Product Information

• Purity: 95%