(3S)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoic acid

• ChemBase ID: 812800
• Molecular Formular: C10H10F3NO2
• Molecular Mass: 233.1871096
• Monoisotopic Mass: 233.06636323
• SMILES: C(=O)(C[C@@H](c1c(cccc1)C(F)(F)F)N)O
• Canonical SMILES: OC(=O)C[C@@H](c1ccccc1C(F)(F)F)N
• InChI: InChI=1S/C10H10F3NO2/c11-10(12,13)7-4-2-1-3-6(7)8(14)5-9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m0/s1
• InChIKey: MXKROQQTKYAUJB-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: (3S)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoic acid
• Synonyms: (S)-3-AMINO-3-(2-TRIFLUOROMETHYL-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 755749-11-2

CALCULATED PROPERTIES

• Acid pKa: 3.4349053
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5139672
• LogD (pH = 7.4): -0.51349944
• Log P: -0.51198655
• Molar Refractivity: 50.9593 cm^3
• Polarizability: 19.132328 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%