2-amino-2-benzyl-3,3,3-trifluoropropanoic acid

• ChemBase ID: 282581
• Molecular Formular: C10H10F3NO2
• Molecular Mass: 233.1871096
• Monoisotopic Mass: 233.06636323
• SMILES: C(C(F)(F)F)(C(=O)O)(Cc1ccccc1)N
• Canonical SMILES: OC(=O)C(C(F)(F)F)(Cc1ccccc1)N
• InChI: InChI=1S/C10H10F3NO2/c11-10(12,13)9(14,8(15)16)6-7-4-2-1-3-5-7/h1-5H,6,14H2,(H,15,16)
• InChIKey: RDQOEQUFZYLLRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-benzyl-3,3,3-trifluoropropanoic acid
• IUPAC Traditional name: 2-amino-2-benzyl-3,3,3-trifluoropropanoic acid
• Synonyms: 2-amino-2-benzyl-3,3,3-trifluoropropanoic acid

Database IDs

• MDL Number: MFCD07777235
• PubChem SID: 180668112
• PubChem CID: 14205532

CALCULATED PROPERTIES

• Acid pKa: 1.9212515
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38034618
• LogD (pH = 7.4): -1.1184347
• Log P: 0.9865377
• Molar Refractivity: 50.5311 cm^3
• Polarizability: 19.150126 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.109

Product Information

• Purity: 95%