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

• ChemBase ID: 296882
• Molecular Formular: C11H12F3NO2
• Molecular Mass: 247.2136896
• Monoisotopic Mass: 247.08201329
• SMILES: Cc1c(cccc1C(F)(F)F)CC(C(=O)O)N
• Canonical SMILES: NC(C(=O)O)Cc1cccc(c1C)C(F)(F)F
• InChI: InChI=1S/C11H12F3NO2/c1-6-7(5-9(15)10(16)17)3-2-4-8(6)11(12,13)14/h2-4,9H,5,15H2,1H3,(H,16,17)
• InChIKey: GIWYFTXABAXWTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09832356
• PubChem SID: 180682413
• PubChem CID: 46737673

CALCULATED PROPERTIES

• Acid pKa: 2.0259755
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20641874
• LogD (pH = 7.4): 0.20286171
• Log P: 0.2063997
• Molar Refractivity: 56.1312 cm^3
• Polarizability: 20.864212 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%