1-amino-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid

• ChemBase ID: 282212
• Molecular Formular: C12H12F3NO2
• Molecular Mass: 259.2243896
• Monoisotopic Mass: 259.08201329
• SMILES: C1(C(=O)O)(CC(C1)c1ccc(C(F)(F)F)cc1)N
• Canonical SMILES: OC(=O)C1(N)CC(C1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H12F3NO2/c13-12(14,15)9-3-1-7(2-4-9)8-5-11(16,6-8)10(17)18/h1-4,8H,5-6,16H2,(H,17,18)
• InChIKey: UFUYOBOYDMVNHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-amino-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
• Synonyms: 1-amino-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid

Database IDs

• MDL Number: MFCD17480493
• PubChem SID: 180667743
• PubChem CID: 50989626

CALCULATED PROPERTIES

• Acid pKa: 1.9536289
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.026934132
• LogD (pH = 7.4): 0.02419279
• Log P: 0.026925562
• Molar Refractivity: 58.4727 cm^3
• Polarizability: 22.04396 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.372

Product Information

• Purity: 95%