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

• ChemBase ID: 9241
• Molecular Formular: C10H10F3NO2
• Molecular Mass: 233.1871096
• Monoisotopic Mass: 233.06636323
• SMILES: C(N)(Cc1cccc(c1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)C(Cc1cccc(c1)C(F)(F)F)N
• InChI: InChI=1S/C10H10F3NO2/c11-10(12,13)7-3-1-2-6(4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)
• InChIKey: BURBNIPKSRJAIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 63701-37-1
• MDL Number: MFCD00069074
• PubChem SID: 160972548
• PubChem CID: 2777602

CALCULATED PROPERTIES

• Acid pKa: 1.8573542
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.30705118
• LogD (pH = 7.4): -0.31077167
• Log P: -0.30710033
• Molar Refractivity: 51.09 cm^3
• Polarizability: 19.134409 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 97%