2-amino-3-[5-methyl-2-(trifluoromethyl)phenyl]propanoic acid

• ChemBase ID: 296930
• Molecular Formular: C11H12F3NO2
• Molecular Mass: 247.2136896
• Monoisotopic Mass: 247.08201329
• SMILES: Cc1ccc(c(c1)CC(C(=O)O)N)C(F)(F)F
• Canonical SMILES: NC(C(=O)O)Cc1cc(C)ccc1C(F)(F)F
• InChI: InChI=1S/C11H12F3NO2/c1-6-2-3-8(11(12,13)14)7(4-6)5-9(15)10(16)17/h2-4,9H,5,15H2,1H3,(H,16,17)
• InChIKey: QLXKOHLMGPSUIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[5-methyl-2-(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: 2-amino-3-[5-methyl-2-(trifluoromethyl)phenyl]propanoic acid
• Synonyms: 5-Methyl-2-(trifluoromethyl)-DL-phenylalanine, JRD; 5-甲基-2-(三氟甲基)-DL-苯基丙氨酸, JRD

Database IDs

• MDL Number: MFCD09832357
• PubChem SID: 180682461
• PubChem CID: 46737674

CALCULATED PROPERTIES

• Acid pKa: 2.017942
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2064512
• LogD (pH = 7.4): 0.20230733
• Log P: 0.20641437
• Molar Refractivity: 56.1312 cm^3
• Polarizability: 20.863247 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%