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

• ChemBase ID: 815376
• Molecular Formular: C10H10F3NO2
• Molecular Mass: 233.1871096
• Monoisotopic Mass: 233.06636323
• SMILES: C(=O)(C(CN)c1ccc(cc1)C(F)(F)F)O
• Canonical SMILES: NCC(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)
• InChIKey: XYYPXHLJMILYKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[4-(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-amino-2-[4-(trifluoromethyl)phenyl]propanoic acid
• Synonyms: 3-amino-2-(4-(trifluoromethyl)phenyl)propanoic acid

Database IDs

• CAS Number: 1060814-62-1

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: 98%