4-fluoro-2-azabicyclo[2.1.1]hexane-1-carboxylic acid

• ChemBase ID: 262819
• Molecular Formular: C6H8FNO2
• Molecular Mass: 145.1316232
• Monoisotopic Mass: 145.05390672
• SMILES: C12(NCC(C1)(C2)F)C(=O)O
• Canonical SMILES: OC(=O)C12NCC(C1)(C2)F
• InChI: InChI=1S/C6H8FNO2/c7-5-1-6(2-5,4(9)10)8-3-5/h8H,1-3H2,(H,9,10)
• InChIKey: LWZMDDIQHAFKJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19160637
• PubChem SID: 164318729
• PubChem CID: 45792646

CALCULATED PROPERTIES

• Acid pKa: 1.5567378
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9364746
• LogD (pH = 7.4): -2.9426737
• Log P: -2.9365087
• Molar Refractivity: 30.4408 cm^3
• Polarizability: 12.252414 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.478

Product Information

• Purity: 95%