1-amino-3-(4-fluorophenyl)cyclobutane-1-carboxylic acid

• ChemBase ID: 282211
• Molecular Formular: C11H12FNO2
• Molecular Mass: 209.2168832
• Monoisotopic Mass: 209.08520685
• SMILES: C1(C(=O)O)(CC(C1)c1ccc(cc1)F)N
• Canonical SMILES: OC(=O)C1(N)CC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C11H12FNO2/c12-9-3-1-7(2-4-9)8-5-11(13,6-8)10(14)15/h1-4,8H,5-6,13H2,(H,14,15)
• InChIKey: LOXBXFISVIMROM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(4-fluorophenyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-amino-3-(4-fluorophenyl)cyclobutane-1-carboxylic acid
• Synonyms: 1-amino-3-(4-fluorophenyl)cyclobutane-1-carboxylic acid

Database IDs

• MDL Number: MFCD17480492
• PubChem SID: 180667742
• PubChem CID: 50989627

CALCULATED PROPERTIES

• Acid pKa: 1.9214938
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.70821804
• LogD (pH = 7.4): -0.7109666
• Log P: -0.7082316
• Molar Refractivity: 52.7154 cm^3
• Polarizability: 20.544878 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.112

Product Information

• Purity: 95%