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

• ChemBase ID: 95245
• Molecular Formular: C11H9F6NO2
• Molecular Mass: 301.1850792
• Monoisotopic Mass: 301.05374785
• SMILES: FC(c1ccc(c(c1)C(F)(F)F)CC(N)C(=O)O)(F)F
• Canonical SMILES: OC(=O)C(Cc1ccc(cc1C(F)(F)F)C(F)(F)F)N
• InChI: InChI=1S/C11H9F6NO2/c12-10(13,14)6-2-1-5(3-8(18)9(19)20)7(4-6)11(15,16)17/h1-2,4,8H,3,18H2,(H,19,20)
• InChIKey: IVYPAKPAYLXGJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[2,4-bis(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: 2-amino-3-[2,4-bis(trifluoromethyl)phenyl]propanoic acid
• Synonyms: 2,4-Bis(trifluoromethyl)-DL-phenylalanine 98%

Database IDs

• MDL Number: MFCD00061306
• PubChem SID: 162081895
• PubChem CID: 2736177

CALCULATED PROPERTIES

• Acid pKa: 1.1290243
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.57069886
• LogD (pH = 7.4): 0.56635165
• Log P: 0.5707039
• Molar Refractivity: 57.0637 cm^3
• Polarizability: 20.750557 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant