(2R)-3-amino-2-[4-(trifluoromethyl)phenyl]propanoic acid

• ChemBase ID: 293649
• Molecular Formular: C10H10F3NO2
• Molecular Mass: 233.1871096
• Monoisotopic Mass: 233.06636323
• SMILES: NC[C@@H](c1ccc(C(F)(F)F)cc1)C(=O)O
• Canonical SMILES: NC[C@@H](c1ccc(cc1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C10H10F3NO2/c11-10(12,13)7-3-1-6(2-4-7)8(5-14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m0/s1
• InChIKey: XYYPXHLJMILYKK-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-amino-2-[4-(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: (2R)-3-amino-2-[4-(trifluoromethyl)phenyl]propanoic acid
• Synonyms: (R)-3-(p-Trifluoromethylphenyl)-beta-alanine

Database IDs

• CAS Number: 774178-39-1
• PubChem SID: 180679180
• PubChem CID: 57345840

CALCULATED PROPERTIES

• Acid pKa: 3.320164
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.62075394
• LogD (pH = 7.4): -0.61974174
• Log P: -0.6189755
• Molar Refractivity: 51.346 cm^3
• Polarizability: 19.132837 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%