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

• ChemBase ID: 9510
• Molecular Formular: C11H9F6NO2
• Molecular Mass: 301.1850792
• Monoisotopic Mass: 301.05374785
• SMILES: C(N)(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)O
• Canonical SMILES: NC(C(=O)O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H9F6NO2/c12-10(13,14)6-1-5(3-8(18)9(19)20)2-7(4-6)11(15,16)17/h1-2,4,8H,3,18H2,(H,19,20)
• InChIKey: NMTMNIDBMOGRKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: 2-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid
• Synonyms: 3,5-Bis(trifluoromethyl)-DL-phenylalanine

Database IDs

• CAS Number: 237076-69-6
• MDL Number: MFCD00061309
• PubChem SID: 160972817
• PubChem CID: 2736178

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5707
• LogD (pH = 7.4): 0.5667274
• Log P: 0.5707019
• Molar Refractivity: 57.0637 cm^3
• Polarizability: 20.750551 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 1.1274097

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%