1-amino-3,3-difluorocyclobutane-1-carboxylic acid

• ChemBase ID: 282210
• Molecular Formular: C5H7F2NO2
• Molecular Mass: 151.1113864
• Monoisotopic Mass: 151.04448491
• SMILES: C1(CC(C1)(F)F)(C(=O)O)N
• Canonical SMILES: OC(=O)C1(N)CC(C1)(F)F
• InChI: InChI=1S/C5H7F2NO2/c6-5(7)1-4(8,2-5)3(9)10/h1-2,8H2,(H,9,10)
• InChIKey: KSCVQJSNYDFHOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3,3-difluorocyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-amino-3,3-difluorocyclobutane-1-carboxylic acid
• Synonyms: 1-amino-3,3-difluorocyclobutane-1-carboxylic acid

Database IDs

• MDL Number: MFCD17480490
• PubChem SID: 180667741
• PubChem CID: 50989629

CALCULATED PROPERTIES

• Acid pKa: 1.7342172
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0523322
• LogD (pH = 7.4): -2.0581462
• Log P: -2.0524142
• Molar Refractivity: 27.316 cm^3
• Polarizability: 11.081558 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.627

Product Information

• Purity: 95%