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

• ChemBase ID: 97449
• Molecular Formular: C10H10F3NO2
• Molecular Mass: 233.1871096
• Monoisotopic Mass: 233.06636323
• SMILES: NC(Cc1ccc(cc1)C(F)(F)F)C(=O)O
• Canonical SMILES: NC(C(=O)O)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H10F3NO2/c11-10(12,13)7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)
• InChIKey: CRFFPDBJLGAGQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: 2-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid
• Synonyms: 4-(Trifluoromethyl)-DL-phenylalanine 97%

Database IDs

• CAS Number: 14091-16-8
• MDL Number: MFCD00070813
• PubChem SID: 162084056
• PubChem CID: 2777605

CALCULATED PROPERTIES

• Acid pKa: 1.8567271
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3070563
• LogD (pH = 7.4): -0.31064627
• Log P: -0.3071019
• 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

Physical Property

• Melting Point: 200-202°C

Safety Information

• Storage Warning: Harmful/Irritant